MassBank Record: MSBNK-Keio_Univ-KO003479
ACCESSION: MSBNK-Keio_Univ-KO003479
RECORD_TITLE: 5-Methoxy-3-indoleacetic acid; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-9700000000-a4cf39ea98f467ad9511
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
43.300 34653.5 42
54.900 54455.5 65
57.100 133663.5 161
60.200 148515.0 178
69.100 133663.5 161
71.300 49505.0 59
72.100 84158.5 101
73.300 54455.5 65
78.800 34653.5 42
81.200 79208.0 95
82.000 39604.0 48
83.100 153465.5 184
84.900 44554.5 54
86.200 450495.5 541
86.800 831684.0 999
88.100 128713.0 155
88.900 39604.0 48
91.500 54455.5 65
95.400 29703.0 36
100.300 49505.0 59
101.200 54455.5 65
104.200 128713.0 155
105.100 69307.0 83
106.100 49505.0 59
107.300 44554.5 54
111.300 128713.0 155
116.300 39604.0 48
120.200 24752.5 30
124.600 54455.5 65
127.900 108911.0 131
128.800 49505.0 59
129.200 29703.0 36
132.200 14851.5 18
133.000 44554.5 54
142.900 49505.0 59
145.100 39604.0 48
146.100 579208.5 696
160.400 173267.5 208
161.300 222772.5 268
162.900 14851.5 18
171.300 74257.5 89
174.500 19802.0 24
189.700 128713.0 155
206.600 59406.0 71
//
system version 2.2.6-SNAPSHOT