MassBank Record: MSBNK-Keio_Univ-KO003215
ACCESSION: MSBNK-Keio_Univ-KO003215
RECORD_TITLE: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-053r-9600000000-d9258b3c6b5c6f748f6e
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
41.000 24752.5 185
43.200 39604.0 296
45.000 34653.5 259
55.100 79208.0 592
57.200 54455.5 407
66.600 14851.5 111
69.900 14851.5 111
72.100 24752.5 185
77.200 34653.5 259
79.100 29703.0 222
81.400 74257.5 555
102.800 49505.0 370
103.200 29703.0 222
104.600 19802.0 148
117.000 24752.5 185
130.300 133663.5 999
132.900 39604.0 296
//