ACCESSION: MSBNK-IPB_Halle-PB000523
RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-7900000000-ceb8e6c122bb9a4d3fbb
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  45.032 62.115 5
  51.022 91.239 8
  63.021 80.414 7
  64.029 90.982 8
  65.038 144.849 13
  66.045 43.042 3
  75.020 220.882 21
  76.028 43.816 3
  77.037 2544.911 253
  78.035 301.554 29
  79.052 220.367 21
  89.037 3525.606 351
  90.044 5894.224 588
  91.050 756.205 74
  92.024 121.395 11
  93.053 25.516 1
  94.039 32.733 2
  95.048 305.420 29
  96.046 41.754 3
  101.038 172.943 16
  102.043 225.264 21
  103.052 930.436 92
  104.049 1383.025 137
  105.048 180.675 17
  115.049 57.733 4
  116.048 1362.149 135
  117.057 10000.000 999
  118.053 1416.531 140
  119.044 143.045 13
  120.047 26.289 1
  128.049 112.116 10
  129.043 125.003 11
  130.062 213.923 20
  132.043 183.510 17
  133.063 296.399 28
  134.058 31.702 2
  144.041 55.929 4
  145.049 779.144 76
  146.056 170.107 16
  160.075 123.457 11
//