MassBank Record: MSBNK-Keio_Univ-KO001455
ACCESSION: MSBNK-Keio_Univ-KO001455
RECORD_TITLE: 5-Methoxy-3-indoleacetic acid; LC-ESI-QQ; MS2; CE:40 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 204
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udl-2900000000-d7b7a09d3453a1048a14
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
41.300 267327.0 64
58.200 84158.5 20
58.800 188119.0 45
83.300 1128714.0 269
84.100 188119.0 45
102.200 4188123.0 999
116.900 84158.5 20
118.400 44554.5 11
144.100 2440596.5 582
145.200 569307.5 136
//
system version 2.2.6-SNAPSHOT