ACCESSION: MSBNK-IPB_Halle-PB000418
RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 253
COMMENT: CONFIDENCE confident structure

CH$NAME: Tryptophan
CH$NAME: 2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₁₁H₁₂N₂O₂
CH$EXACT_MASS: 204.08988
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N
CH$LINK: KEGG C00078
CH$LINK: PUBCHEM CID:1148
CH$LINK: COMPTOX DTXSID0021418

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-2900000000-3cbedaee9e938c7636bd
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  65.039 438.734 42
  74.024 100.712 9
  77.038 449.152 43
  79.053 56.144 4
  89.039 1346.877 133
  90.046 797.592 78
  91.055 6520.808 651
  92.058 171.326 16
  93.056 108.815 9
  95.052 35.886 2
  101.040 126.179 11
  102.046 177.114 16
  103.057 864.733 85
  104.054 140.649 13
  105.071 309.081 29
  106.064 55.565 4
  113.039 62.511 5
  114.047 151.647 14
  115.054 10000.000 999
  116.058 1871.853 186
  117.058 6930.602 692
  118.066 3762.227 375
  119.067 104.764 9
  126.046 82.769 7
  127.054 266.829 25
  128.050 562.598 55
  129.052 103.027 9
  130.066 2492.331 248
  131.071 251.201 24
  132.081 381.432 37
  140.052 378.538 36
  141.058 331.655 32
  142.066 1855.067 184
  143.075 2292.643 228
  144.080 175.956 16
  146.059 57.880 4
  155.063 62.511 5
  158.087 34.728 2
//