ACCESSION: MSBNK-Keio_Univ-KO003477
RECORD_TITLE: 5-Methoxy-3-indoleacetic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0002-1910000000-8fd2478b70c897657b7f
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  50.000 34653.5 5
  68.400 49505.0 8
  71.300 59406.0 9
  77.100 49505.0 8
  78.000 1277229.0 199
  79.900 79208.0 12
  80.600 39604.0 6
  81.900 84158.5 13
  84.500 54455.5 8
  85.400 19802.0 3
  87.100 49505.0 8
  89.900 84158.5 13
  96.000 24752.5 4
  98.300 34653.5 5
  100.200 49505.0 8
  100.800 54455.5 8
  104.900 29703.0 5
  105.800 292079.5 45
  109.700 29703.0 5
  111.900 34653.5 5
  113.000 54455.5 8
  115.300 158416.0 25
  117.900 94059.5 15
  118.400 94059.5 15
  120.300 49505.0 8
  127.100 108911.0 17
  128.300 257426.0 40
  129.300 183168.5 28
  130.000 64356.5 10
  130.600 19802.0 3
  133.600 49505.0 8
  133.900 49505.0 8
  135.500 19802.0 3
  137.800 99010.0 15
  138.800 89109.0 14
  139.200 29703.0 5
  142.000 267327.0 42
  143.000 54455.5 8
  146.000 6420798.5 999
  150.300 143564.5 22
  152.000 178218.0 28
  157.000 341584.5 53
  159.800 128713.0 20
  161.300 599010.5 93
  167.900 212871.5 33
  170.400 79208.0 12
  170.900 445545.0 69
  174.400 529703.5 82
  188.300 148515.0 23
  189.200 2900993.0 451
  195.800 19802.0 3
  206.200 2128715.0 331
//