ACCESSION: MSBNK-Fiocruz-FIO00630
RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_1-1_01_662.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 30 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$SPLASH: splash10-00kg-0900000000-daa1ca87bd3e17326b4b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  115.053900 1757.000000 60
  117.070000 2152.000000 74
  118.065000 24726.000000 851
  119.068500 1998.000000 69
  130.065000 4648.000000 160
  131.068500 486.000000 17
  132.080700 10170.000000 350
  133.084300 1221.000000 42
  142.065200 7432.000000 256
  143.072800 11467.000000 395
  144.080500 13218.000000 455
  145.084100 1400.000000 48
  146.060100 29034.000000 999
  147.063300 2401.000000 83
  155.060600 1302.000000 45
  159.091700 5592.000000 192
  160.076500 858.000000 30
  170.060100 6225.000000 214
  171.062800 615.000000 21
  188.070600 1873.000000 64
//