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MassBank Record: PB000512

Indoleacetic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: PB000512
RECORD_TITLE: Indoleacetic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 275
COMMENT: CONFIDENCE confident structure

CH$NAME: Indoleacetic acid
CH$NAME: 2-(1H-indol-3-yl)acetic acid
CH$COMPOUND_CLASS: Natural Product; Indole
CH$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: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N
CH$LINK: KEGG C00954
CH$LINK: PUBCHEM CID:802
CH$LINK: COMPTOX DTXSID5020738

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-8b6d017f531bd8d99040
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  98.985 238.770 22
  116.048 35.891 2
  117.054 60.826 5
  130.063 2918.508 290
  131.065 29.091 1
  132.046 45.336 3
  133.048 175.677 16
  144.043 2026.522 201
  146.058 84.249 7
  148.073 2247.157 223
  149.021 161.699 15
  158.060 105.406 9
  161.043 62.715 5
  162.052 21.535 1
  165.998 92.561 8
  176.070 10000.000 999
  177.069 71.026 6
//

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