ACCESSION: MSBNK-IPB_Halle-PB000520
RECORD_TITLE: Methoxyindoleacetic 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: 277
COMMENT: CONFIDENCE confident structure

CH$NAME: Methoxyindoleacetic acid
CH$NAME: 2-(5-methoxy-1H-indol-3-yl)acetic acid
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C₁₁H₁₁NO₃
CH$EXACT_MASS: 205.07389
CH$SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
CH$IUPAC: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:18986
CH$LINK: COMPTOX DTXSID70188268

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$SPLASH: splash10-03di-0900000000-27318e117029d4756f51
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  103.054 114.371 10
  117.057 355.995 34
  130.063 228.271 21
  132.077 86.014 7
  133.062 696.124 68
  145.049 1333.883 132
  146.055 58.364 4
  147.065 53.729 4
  160.075 10000.000 999
  161.079 303.916 29
//