ACCESSION: MSBNK-Keio_Univ-KO003479
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-000i-9700000000-a4cf39ea98f467ad9511
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  43.300 34653.5 42
  54.900 54455.5 65
  57.100 133663.5 161
  60.200 148515.0 178
  69.100 133663.5 161
  71.300 49505.0 59
  72.100 84158.5 101
  73.300 54455.5 65
  78.800 34653.5 42
  81.200 79208.0 95
  82.000 39604.0 48
  83.100 153465.5 184
  84.900 44554.5 54
  86.200 450495.5 541
  86.800 831684.0 999
  88.100 128713.0 155
  88.900 39604.0 48
  91.500 54455.5 65
  95.400 29703.0 36
  100.300 49505.0 59
  101.200 54455.5 65
  104.200 128713.0 155
  105.100 69307.0 83
  106.100 49505.0 59
  107.300 44554.5 54
  111.300 128713.0 155
  116.300 39604.0 48
  120.200 24752.5 30
  124.600 54455.5 65
  127.900 108911.0 131
  128.800 49505.0 59
  129.200 29703.0 36
  132.200 14851.5 18
  133.000 44554.5 54
  142.900 49505.0 59
  145.100 39604.0 48
  146.100 579208.5 696
  160.400 173267.5 208
  161.300 222772.5 268
  162.900 14851.5 18
  171.300 74257.5 89
  174.500 19802.0 24
  189.700 128713.0 155
  206.600 59406.0 71
//