MassBank Record: MSBNK-Keio_Univ-KO003478
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.
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49.900 39604.0 12
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80.600 74257.5 22
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85.800 64356.5 19
87.200 257426.0 77
87.900 44554.5 13
90.100 69307.0 21
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100.100 24752.5 7
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104.000 69307.0 21
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106.000 148515.0 45
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111.400 168317.0 50
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120.200 64356.5 19
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135.300 158416.0 48
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146.300 3331686.5 999
150.100 69307.0 21
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160.300 212871.5 64
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170.900 173267.5 52
174.300 99010.0 30
189.300 653466.0 196
206.400 306931.0 92
//
system version 2.2.6-SNAPSHOT