MassBank Record: MSBNK-Keio_Univ-KO003480
ACCESSION: MSBNK-Keio_Univ-KO003480
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-9200000000-db11b5a046b68c168da7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
43.100 99010.0 247
45.200 49505.0 123
55.100 59406.0 148
56.900 39604.0 99
60.000 108911.0 271
69.000 163366.5 407
72.300 84158.5 210
79.900 29703.0 74
81.000 49505.0 123
83.400 39604.0 99
84.400 19802.0 49
85.900 400990.5 999
87.200 336634.0 839
91.300 19802.0 49
92.900 34653.5 86
95.300 29703.0 74
101.300 24752.5 62
105.400 19802.0 49
111.200 74257.5 185
117.200 64356.5 160
119.300 39604.0 99
128.300 44554.5 111
130.200 19802.0 49
143.000 34653.5 86
144.000 24752.5 62
145.200 49505.0 123
160.000 49505.0 123
161.000 49505.0 123
//
system version 2.2.6-SNAPSHOT