ACCESSION: MSBNK-Keio_Univ-KO001167
RECORD_TITLE: Indole-3-pyruvic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00kf-0900000000-2b64ec50aa8f1360ff4d
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  30.900 9901.0 3
  58.400 29703.0 9
  65.800 123762.5 37
  82.700 14851.5 4
  95.500 14851.5 4
  97.200 69307.0 21
  98.100 84158.5 25
  113.500 29703.0 9
  115.200 3311884.5 999
  124.400 158416.0 48
  125.800 133663.5 40
  130.100 94059.5 28
  139.100 19802.0 6
  140.100 207921.0 63
  142.200 1886140.5 569
  143.200 930694.0 281
  144.100 633664.0 191
  158.100 64356.5 19
  159.000 178218.0 54
  170.400 143564.5 43
  174.200 376238.0 113
  184.300 44554.5 13
  202.500 262376.5 79
//