ACCESSION: MSBNK-Fiocruz-FIO00631
RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_1-1_01_663.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 40 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$SPLASH: splash10-014l-0900000000-1427d47465a86f57a89c
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  91.054100 1519.000000 76
  103.054300 396.000000 20
  105.070000 262.000000 13
  115.054100 7730.000000 385
  116.058900 1198.000000 60
  117.057300 6758.000000 336
  118.064600 20081.000000 999
  119.067900 1730.000000 86
  127.053400 523.000000 26
  128.049400 589.000000 29
  130.065000 7324.000000 364
  131.069500 822.000000 41
  132.080600 6372.000000 317
  133.084000 652.000000 32
  140.049200 414.000000 21
  141.057000 312.000000 16
  142.065000 6495.000000 323
  143.072600 17244.000000 858
  144.079000 3112.000000 155
  145.082500 347.000000 17
  146.059900 3212.000000 160
  147.063000 298.000000 15
  155.060400 1493.000000 74
  158.083500 442.000000 22
  159.091300 881.000000 44
  170.059700 1114.000000 55
//