ACCESSION: MSBNK-Fiocruz-FIO00632
RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2014.10.02)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA09_Tryptophan_pos_50eV_1-1_01_664.txt

CH$NAME: Tryptophan
CH$COMPOUND_CLASS: Natural Product; Amino acids
CH$FORMULA: C₁₁H₁₂N₂O₂
CH$EXACT_MASS: 204.08988
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
CH$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$LINK: CHEMSPIDER 6066
CH$LINK: KEGG C00078
CH$LINK: KNAPSACK C00001396
CH$LINK: NIKKAJI J9.181B
CH$LINK: PUBCHEM CID:6305
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID5021419

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2

PK$SPLASH: splash10-014l-0900000000-3d0c62136805cda149ab
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  89.037900 300.000000 21
  90.045900 320.000000 23
  91.054000 3323.000000 238
  92.057900 389.000000 28
  103.054300 851.000000 61
  105.070000 429.000000 31
  115.054100 13787.000000 987
  116.058900 2227.000000 159
  117.057300 13956.000000 999
  118.064700 9248.000000 662
  119.067800 666.000000 48
  127.054100 567.000000 41
  128.049700 1230.000000 88
  129.046400 270.000000 19
  130.065200 9170.000000 656
  131.069600 1086.000000 78
  132.080400 1634.000000 117
  133.084200 316.000000 23
  140.049700 980.000000 70
  141.057100 950.000000 68
  142.065000 7404.000000 530
  143.072700 12050.000000 863
  144.077200 1434.000000 103
  146.059900 272.000000 19
  155.060700 1152.000000 82
  156.064400 146.000000 10
  157.077000 161.000000 12
  158.083800 270.000000 19
//