ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEBI 16828
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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
//