ACCESSION: MSBNK-Keio_Univ-KO001452
RECORD_TITLE: 5-Methoxy-3-indoleacetic acid; LC-ESI-QQ; MS2; CE:10 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 204
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0f6x-0950000000-b35cb5918f36be3e1ed9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  44.800 9901.0 1
  59.300 64356.5 2
  93.300 99010.0 3
  98.800 29703.0 1
  99.300 14851.5 1
  101.900 188119.0 7
  121.800 19802.0 1
  141.800 14851.5 1
  142.800 133663.5 5
  144.000 28450523.5 999
  144.900 262376.5 9
  157.800 34653.5 1
  159.900 4232677.5 149
  171.200 287129.0 10
  204.100 19891109.0 698
//