ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEBI 16828
CH$LINK: KEGG C00078
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
//