ACCESSION: MSBNK-Keio_Univ-KO001166
RECORD_TITLE: Indole-3-pyruvic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I002

CH$NAME: Indole-3-pyruvate
CH$NAME: Indolepyruvic acid
CH$NAME: (Indol-3-yl)pyruvate
CH$NAME: Indolepyruvate
CH$NAME: 3-(Indol-3-yl)pyruvate
CH$NAME: Indole-3-pyruvic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₉NO₃
CH$EXACT_MASS: 203.05824
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
CH$IUPAC: InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
CH$LINK: CAS 35656-49-6
CH$LINK: CHEBI 29750
CH$LINK: KEGG C00331
CH$LINK: PUBCHEM SID:3625
CH$LINK: INCHIKEY RSTKLPZEZYGQPY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3042053

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 202
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0970000000-e68c2677119696ab9346
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.900 54455.5 6
  97.100 64356.5 7
  97.900 108911.0 12
  101.100 34653.5 4
  115.100 742575.0 85
  123.800 64356.5 7
  125.200 599010.5 69
  125.900 2099012.0 240
  128.600 9901.0 1
  130.400 34653.5 4
  132.600 19802.0 2
  139.100 49505.0 6
  140.100 455446.0 52
  142.000 707921.5 81
  142.800 2608913.5 299
  144.300 178218.0 20
  158.600 79208.0 9
  159.000 232673.5 27
  170.200 386139.0 44
  174.400 1747526.5 200
  184.200 361386.5 41
  202.200 8727731.5 999
//