ACCESSION: MSBNK-IPB_Halle-PB000521
RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-02u1-0900000000-fc96484038377a19704e
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  45.033 80.944 7
  77.035 367.148 35
  79.053 232.494 22
  89.037 71.362 6
  90.045 482.134 47
  91.053 168.192 15
  95.047 50.937 4
  101.039 67.075 5
  103.055 1961.570 195
  104.050 404.216 39
  105.069 272.335 26
  115.053 95.317 8
  116.048 98.848 8
  117.057 9014.046 900
  118.050 1044.708 103
  119.044 43.876 3
  128.047 330.080 32
  129.049 95.822 8
  130.062 1174.572 116
  131.063 126.333 11
  132.043 611.998 60
  133.061 3961.974 395
  134.063 169.453 15
  144.043 52.702 4
  145.049 10000.000 999
  146.055 629.145 61
  147.065 113.977 10
  160.075 8707.921 869
  161.078 316.716 30
//