ACCESSION: MSBNK-Keio_Univ-KO001165
RECORD_TITLE: Indole-3-pyruvic acid; LC-ESI-QQ; MS2; CE:10 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$NAME: Indole-3-pyrubate
CH$NAME: Indolepyruvic acid
CH$NAME: Indole-3-pyruvate
CH$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 10 V

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

PK$SPLASH: splash10-0udi-0090000000-1ec34b082b3a3f565a12
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.300 44554.5 2
  118.200 29703.0 1
  124.100 14851.5 1
  125.000 69307.0 2
  126.100 311881.5 11
  142.400 49505.0 2
  142.800 69307.0 2
  158.500 24752.5 1
  168.800 64356.5 2
  170.500 316832.0 11
  174.400 49505.0 2
  202.200 28673296.0 999
//