ACCESSION: MSBNK-Keio_Univ-KO009067
RECORD_TITLE: 5-Methoxy-3-indoleacetic acid; LC-ESI-IT; MS2; m/z: 206; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M078

CH$NAME: 5-Methoxy-3-indoleacetate
CH$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 7971
CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70188268

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-0c8ed04608a5330c9d3a
PK$ANNOTATION: m/z struct. num formula mass
  160.1 1 1 C10H10NO 160.07624
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  85.2 180.98 1
  87.2 1538.70 1
  88.1 366.02 1
  93.2 196.47 1
  105.0 471.33 1
  114.2 116.37 1
  115.1 421.99 1
  117.0 182.15 1
  121.0 65.01 1
  122.0 376.88 1
  123.1 23.75 1
  127.1 128.13 1
  130.8 260.40 1
  133.1 441.14 1
  135.0 93.98 1
  145.0 1359.36 1
  146.1 172.55 1
  147.1 81.69 1
  148.1 190.87 1
  149.0 2454.18 2
  150.0 2350.84 2
  151.1 232.15 1
  155.1 226.26 1
  159.3 320.16 1
  160.1 1256425.64 999
  161.1 15514.65 12
  162.1 915.03 1
  163.1 454.75 1
  174.1 28.81 1
  177.0 794.04 1
  179.0 407.56 1
  180.9 51.45 1
  184.7 50.28 1
  187.1 3037.13 2
  188.2 910.24 1
  205.0 230.84 1
  206.1 1411.20 1
  207.1 2847.31 2
  225.4 140.12 1
  229.1 243.55 1
//