ACCESSION: MSBNK-Keio_Univ-KO003480
RECORD_TITLE: 5-Methoxy-3-indoleacetic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M078

CH$NAME: 5-Methoxy-3-indoleaceate
CH$NAME: 5-Methoxyindoleacetate
CH$NAME: 5-Methoxy-3-indoleacetic acid
CH$COMPOUND_CLASS: N/A
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$LINK: KEGG C05660
CH$LINK: PUBCHEM SID:7971
CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70188268

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9200000000-db11b5a046b68c168da7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  43.100 99010.0 247
  45.200 49505.0 123
  55.100 59406.0 148
  56.900 39604.0 99
  60.000 108911.0 271
  69.000 163366.5 407
  72.300 84158.5 210
  79.900 29703.0 74
  81.000 49505.0 123
  83.400 39604.0 99
  84.400 19802.0 49
  85.900 400990.5 999
  87.200 336634.0 839
  91.300 19802.0 49
  92.900 34653.5 86
  95.300 29703.0 74
  101.300 24752.5 62
  105.400 19802.0 49
  111.200 74257.5 185
  117.200 64356.5 160
  119.300 39604.0 99
  128.300 44554.5 111
  130.200 19802.0 49
  143.000 34653.5 86
  144.000 24752.5 62
  145.200 49505.0 123
  160.000 49505.0 123
  161.000 49505.0 123
//