ACCESSION: MSBNK-RIKEN_ReSpect-PS096804
RECORD_TITLE: 5-Hydroxyindole-3-acetate , 5-HIAA, 5-Oxyindoleacetic acid, 5-Hydroxyindol-3-ylacetic acid, 5-Hydroxyindolylacetic Acid, 5-Hydroxy-IAA, 5-Hydroxyindole-3-acetic acid, 5-Hydroxyheteroauxin; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, H8876.
COMMENT: PRIMe compound in-house ID N0026
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 5-Hydroxyindole-3-acetate
CH$NAME: 5-HIAA
CH$NAME: 5-Oxyindoleacetic acid
CH$NAME: 5-Hydroxyindol-3-ylacetic acid
CH$NAME: 5-Hydroxyindolylacetic Acid
CH$NAME: 5-Hydroxy-IAA
CH$NAME: 5-Hydroxyindole-3-acetic acid
CH$NAME: 5-Hydroxyheteroauxin
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Acetic acid
CH$FORMULA: C₁₀H₉NO₃
CH$EXACT_MASS: 191.186
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
CH$LINK: CAS 54-16-0
CH$LINK: KEGG C05635
CH$LINK: PUBCHEM CID:1826
CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 192.19

PK$SPLASH: splash10-0002-0900000000-fe25d3baeadbcbaeb8d3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  91.0 2947.0 40
  103.0 2514.0 34
  117.0 5330.0 72
  145.0 24599.0 334
  146.0 73650.0 999
  147.0 6042.0 82
//