ACCESSION: MSBNK-Keio_Univ-KO001453
RECORD_TITLE: 5-Methoxy-3-indoleacetic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0udl-0900000000-4ecf8c9d3192ce786ee1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.600 54455.5 4
  59.900 34653.5 3
  82.900 24752.5 2
  83.500 19802.0 2
  92.800 59406.0 5
  102.000 12316844.0 999
  125.700 103960.5 8
  127.200 717822.5 58
  143.100 138614.0 11
  144.200 7173274.5 582
  145.100 5831689.0 473
  160.200 1910893.0 155
  171.400 534654.0 43
  204.100 178218.0 14
//