MassBank Record: MSBNK-Keio_Univ-KO003213
ACCESSION: MSBNK-Keio_Univ-KO003213
RECORD_TITLE: 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 I038
CH$NAME: Indole-3-acetate
CH$NAME: Indoleacetate
CH$NAME: Indoleacetic acid
CH$NAME: Indole-3-acetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.06333
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
CH$LINK: CAS
87-51-4
CH$LINK: CHEBI
16411
CH$LINK: KEGG
C00954
CH$LINK: NIKKAJI
J5.156J
CH$LINK: PUBCHEM
SID:4205
CH$LINK: INCHIKEY
SEOVTRFCIGRIMH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5020738
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 176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004l-5900000000-5794fbea4ecd216eeeb8
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
36.200 54455.5 113
43.100 34653.5 72
50.000 321782.5 669
70.900 24752.5 51
73.800 14851.5 31
81.100 188119.0 391
83.100 79208.0 165
85.100 94059.5 196
87.200 34653.5 72
90.800 34653.5 72
95.300 113861.5 237
96.800 59406.0 124
98.200 39604.0 82
99.300 158416.0 330
100.400 39604.0 82
103.300 14851.5 31
106.900 24752.5 51
109.000 69307.0 144
113.300 118812.0 247
114.200 44554.5 93
115.000 59406.0 124
116.100 49505.0 103
116.900 14851.5 31
123.100 212871.5 443
124.600 29703.0 62
126.000 79208.0 165
127.100 54455.5 113
129.900 480198.5 999
141.100 376238.0 783
143.400 39604.0 82
144.000 133663.5 278
148.000 44554.5 93
158.200 24752.5 51
159.000 113861.5 237
176.300 207921.0 433
//