ACCESSION: MSBNK-Keio_Univ-KO003478
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-0002-1900000000-7fd87377f29173005ec3
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  46.200 74257.5 22
  49.900 39604.0 12
  60.100 39604.0 12
  68.900 54455.5 16
  71.800 69307.0 21
  73.100 44554.5 13
  74.000 34653.5 10
  77.900 133663.5 40
  80.600 74257.5 22
  81.200 49505.0 15
  83.400 34653.5 10
  84.800 44554.5 13
  85.800 64356.5 19
  87.200 257426.0 77
  87.900 44554.5 13
  90.100 69307.0 21
  97.100 64356.5 19
  98.900 44554.5 13
  100.100 24752.5 7
  100.900 39604.0 12
  102.200 39604.0 12
  104.000 69307.0 21
  105.000 79208.0 24
  106.000 148515.0 45
  109.100 64356.5 19
  111.400 168317.0 50
  112.300 19802.0 6
  115.100 69307.0 21
  116.100 212871.5 64
  116.500 19802.0 6
  117.100 39604.0 12
  120.200 64356.5 19
  124.900 29703.0 9
  127.000 168317.0 50
  128.100 148515.0 45
  128.900 173267.5 52
  135.300 158416.0 48
  139.000 79208.0 24
  141.900 148515.0 45
  143.100 54455.5 16
  146.300 3331686.5 999
  150.100 69307.0 21
  153.100 74257.5 22
  156.800 44554.5 13
  160.300 212871.5 64
  161.000 386139.0 116
  170.900 173267.5 52
  174.300 99010.0 30
  189.300 653466.0 196
  206.400 306931.0 92
//