ACCESSION: MSBNK-Keio_Univ-KO001454
RECORD_TITLE: 5-Methoxy-3-indoleacetic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0udi-0900000000-8aed7fec3a54d7bd49ce
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.100 178218.0 12
  45.700 9901.0 1
  58.100 84158.5 6
  59.000 207921.0 14
  83.300 821783.0 56
  84.300 227723.0 16
  92.700 59406.0 4
  101.100 34653.5 2
  102.000 14539618.5 999
  126.800 163366.5 11
  127.300 54455.5 4
  144.000 1287130.0 88
  145.200 4123766.5 283
  171.400 59406.0 4
//