ACCESSION: MSBNK-IPB_Halle-PB000522
RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-1900000000-b5ca37dc8dd19df79bca
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  45.032 51.465 4
  65.038 39.428 2
  75.022 54.606 4
  77.037 1045.708 103
  78.037 53.908 4
  79.052 241.800 23
  89.035 466.853 45
  90.044 1991.277 198
  91.051 284.717 27
  95.048 139.044 12
  101.038 116.364 10
  102.046 102.931 9
  103.054 1502.966 149
  104.050 759.072 74
  105.063 194.696 18
  115.052 58.618 4
  116.048 376.657 36
  117.057 10000.000 999
  118.050 1380.844 137
  119.043 100.314 9
  128.047 185.101 17
  129.045 125.436 11
  130.062 346.301 33
  132.041 302.687 29
  133.061 1016.225 100
  134.061 60.363 5
  144.039 55.129 4
  145.049 2742.498 273
  146.058 351.186 34
  160.075 697.837 68
//