ACCESSION: MSBNK-RIKEN_ReSpect-PS025504
RECORD_TITLE: 3-IAA, Heteroauxin, Rhizopin, Indoleacetate, IAA, Indole-3-acetic acid, omega-Skatole carboxylic acid, Rhizopon A, 3-Indoleacetic acid; 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, I2886.
COMMENT: PRIMe compound in-house ID 255
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$NAME: 3-IAA
CH$NAME: Heteroauxin
CH$NAME: Rhizopin
CH$NAME: Indoleacetate
CH$NAME: IAA
CH$NAME: Indole-3-acetic acid
CH$NAME: omega-Skatole carboxylic acid
CH$NAME: Rhizopon A
CH$NAME: 3-Indoleacetic acid
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Indole
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.187
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
CH$LINK: CAS 87-51-4
CH$LINK: KEGG C00954
CH$LINK: PUBCHEM CID:802
CH$LINK: INCHIKEY SEOVTRFCIGRIMH-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 176.19

PK$SPLASH: splash10-003r-0900000000-8724ba8a0764f2a08ba8
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0 3204.0 52
  103.0 8902.0 144
  116.0 3102.0 50
  117.0 3073.0 50
  128.0 8815.0 143
  129.0 31021.0 503
  130.0 61636.0 999
//