ACCESSION: MSBNK-IPB_Halle-PB000417
RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-1c32b0f03d6d382e25e9
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.039 91.488 8
  74.024 173.099 16
  89.037 87.070 7
  90.045 47.563 3
  91.055 1934.243 192
  93.035 89.669 7
  103.057 179.597 16
  105.072 152.827 14
  115.054 3286.550 327
  116.058 580.377 57
  117.060 2928.395 291
  118.066 10000.000 999
  119.069 205.848 19
  121.031 184.016 17
  127.053 281.481 27
  128.052 226.901 21
  130.066 1395.192 138
  131.072 143.210 13
  132.081 1484.081 147
  140.050 111.501 10
  141.058 51.202 4
  142.066 1270.955 126
  143.075 3100.455 309
  144.081 1014.425 100
  145.067 107.342 9
  146.062 1273.294 126
  149.025 101.365 9
  155.061 114.360 10
  159.093 152.567 14
  170.061 310.331 30
//