MassBank Record: MSBNK-Keio_Univ-KO003216
ACCESSION: MSBNK-Keio_Univ-KO003216
RECORD_TITLE: Indoleacetic acid; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-056r-9300000000-b59628beb41b424daf4a
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
42.800 19802.0 363
55.200 44554.5 817
77.600 54455.5 999
117.300 14851.5 272
129.900 34653.5 636
//