ACCESSION: MSBNK-Keio_Univ-KO003214
RECORD_TITLE: Indoleacetic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I038

CH$NAME: Indole-3-acetate
CH$NAME: Indoleacetate
CH$NAME: Indoleacetic acid
CH$NAME: Indole-3-acetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.06333
CH$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$LINK: CHEBI 16411
CH$LINK: KEGG C00954
CH$LINK: NIKKAJI J5.156J
CH$LINK: PUBCHEM SID:4205
CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020738

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9600000000-146ac0a20f9d53e76291
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  43.100 29703.0 94
  55.000 44554.5 140
  69.300 19802.0 62
  72.200 54455.5 172
  80.700 34653.5 109
  81.200 148515.0 468
  83.400 19802.0 62
  85.000 84158.5 265
  86.100 24752.5 78
  87.200 39604.0 125
  91.300 24752.5 78
  95.400 103960.5 328
  97.000 69307.0 219
  102.900 34653.5 109
  113.400 44554.5 140
  115.400 19802.0 62
  123.300 29703.0 94
  130.200 316832.0 999
  176.400 19802.0 62
//