ACCESSION: RP000501
RECORD_TITLE: L-Tryptophan; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5
CH$NAME: L-Tryptophan
CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C11H12N2O2
CH$EXACT_MASS: 204.08988
CH$SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
CH$LINK: CAS 73-22-3
CH$LINK: CHEBI 57912
CH$LINK: KEGG D00020
CH$LINK: PUBCHEM CID:6305
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: CHEMSPIDER 6066
CH$LINK: COMPTOX DTXSID5021419
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.369 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 188.07
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-000i-0910000000-72e4d6392a56cdbceee2
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  74.0233 646 1
  132.0807 980 1
  144.0805 2114 4
  146.0598 20052 40
  147.0635 1248 2
  159.0909 7628 15
  170.0597 2036 4
  188.0699 494048 999
  205.0965 75708 153
//

ACCESSION: RP000502
RECORD_TITLE: L-Tryptophan; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5
CH$NAME: L-Tryptophan
CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C11H12N2O2
CH$EXACT_MASS: 204.08988
CH$SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
CH$LINK: CAS 73-22-3
CH$LINK: CHEBI 57912
CH$LINK: KEGG D00020
CH$LINK: PUBCHEM CID:6305
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: CHEMSPIDER 6066
CH$LINK: COMPTOX DTXSID5021419
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.369 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 188.07
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-000b-0900000000-5dbca1fce586b034ed43
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  74.0232 10186 85
  77.0381 142 1
  86.0027 142 1
  91.0539 750 6
  98.0684 138 1
  115.0545 490 4
  116.036 126 1
  117.0569 446 3
  117.0696 1428 12
  118.065 21784 183
  119.0681 1744 14
  130.0655 1468 12
  131.0703 276 2
  132.0802 6368 53
  133.0852 496 4
  142.0641 2160 18
  143.0725 3014 25
  144.0804 21928 184
  145.0842 2106 17
  146.0596 118798 999
  147.063 11254 94
  159.0912 14266 119
  160.075 1478 12
  160.0947 1600 13
  170.0596 16504 138
  171.0625 1446 12
  188.07 109762 923
//

ACCESSION: RP000503
RECORD_TITLE: L-Tryptophan; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5
CH$NAME: L-Tryptophan
CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C11H12N2O2
CH$EXACT_MASS: 204.08988
CH$SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
CH$LINK: CAS 73-22-3
CH$LINK: CHEBI 57912
CH$LINK: KEGG D00020
CH$LINK: PUBCHEM CID:6305
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: CHEMSPIDER 6066
CH$LINK: COMPTOX DTXSID5021419
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.369 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 188.07
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-014l-5900000000-de968e4e330d185cf0d1
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  53.0019 324 3
  53.0383 184 1
  63.0225 138 1
  65.0381 3770 36
  66.0336 500 4
  67.0418 800 7
  74.0233 7214 69
  77.0384 3238 31
  78.0417 330 3
  79.0539 830 7
  80.05 112 1
  82.0506 130 1
  89.0381 1274 12
  90.0462 2668 25
  91.0539 104338 999
  92.0575 6896 66
  93.0571 776 7
  95.0493 894 8
  101.0383 148 1
  102.0458 144 1
  103.0543 3344 32
  104.0495 592 5
  105.0442 326 3
  105.0697 2464 23
  109.0635 258 2
  115.0543 38558 369
  116.0609 4504 43
  117.0572 24168 231
  117.0687 7100 67
  118.0651 86670 829
  119.0684 7706 73
  127.0535 552 5
  128.0495 624 5
  128.0619 318 3
  129.0562 148 1
  130.0651 6838 65
  131.0692 840 8
  132.0806 5558 53
  133.0845 382 3
  134.0595 290 2
  140.05 466 4
  141.0573 350 3
  142.0649 6008 57
  143.0725 15398 147
  144.0791 4794 45
  145.065 742 7
  146.0604 2802 26
  147.0632 206 1
  155.0604 898 8
  157.0759 162 1
  158.0817 166 1
  159.0921 814 7
  160.0755 250 2
  170.06 1840 17
//
