MassBank Record: MSBNK-Keio_Univ-KO003214
ACCESSION: MSBNK-Keio_Univ-KO003214
RECORD_TITLE: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-9600000000-146ac0a20f9d53e76291
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
43.100 29703.0 94
55.000 44554.5 140
69.300 19802.0 62
72.200 54455.5 172
80.700 34653.5 109
81.200 148515.0 468
83.400 19802.0 62
85.000 84158.5 265
86.100 24752.5 78
87.200 39604.0 125
91.300 24752.5 78
95.400 103960.5 328
97.000 69307.0 219
102.900 34653.5 109
113.400 44554.5 140
115.400 19802.0 62
123.300 29703.0 94
130.200 316832.0 999
176.400 19802.0 62
//