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MassBank Record: KO001168

Indole-3-pyruvic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001168
RECORD_TITLE: Indole-3-pyruvic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-03di-0900000000-ea3949db3c6da8240de8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.800 24752.5 9
  66.000 301980.5 107
  79.400 24752.5 9
  95.900 19802.0 7
  114.900 2821785.0 999
  115.800 54455.5 19
  141.800 683169.0 242
  144.000 415842.0 147
  169.700 19802.0 7
//

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