MassBank Record: KO003479

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5-Methoxy-3-indoleacetic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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

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.
  43.3 34653.5 42.0
  54.9 54455.5 65.0
  57.1 133664.0 161.0
  60.2 148515.0 178.0
  69.1 133664.0 161.0
  71.3 49505.0 59.0
  72.1 84158.5 101.0
  73.3 54455.5 65.0
  78.8 34653.5 42.0
  81.2 79208.0 95.0
  82.0 39604.0 48.0
  83.1 153466.0 184.0
  84.9 44554.5 54.0
  86.2 450496.0 541.0
  86.8 831684.0 999.0
  88.1 128713.0 155.0
  88.9 39604.0 48.0
  91.5 54455.5 65.0
  95.4 29703.0 36.0
  100.3 49505.0 59.0
  101.2 54455.5 65.0
  104.2 128713.0 155.0
  105.1 69307.0 83.0
  106.1 49505.0 59.0
  107.3 44554.5 54.0
  111.3 128713.0 155.0
  116.3 39604.0 48.0
  120.2 24752.5 30.0
  124.6 54455.5 65.0
  127.9 108911.0 131.0
  128.8 49505.0 59.0
  129.2 29703.0 36.0
  132.2 14851.5 18.0
  133.0 44554.5 54.0
  142.9 49505.0 59.0
  145.1 39604.0 48.0
  146.1 579208.0 696.0
  160.4 173268.0 208.0
  161.3 222772.0 268.0
  162.9 14851.5 18.0
  171.3 74257.5 89.0
  174.5 19802.0 24.0
  189.7 128713.0 155.0
  206.6 59406.0 71.0
//