MassBank Record: MSBNK-Keio_Univ-KO001219
ACCESSION: MSBNK-Keio_Univ-KO001219
RECORD_TITLE: 3-Indolebutyric 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 I025
CH$NAME: 3-Indolebutyrate
CH$NAME: Indolebutyric acid
CH$NAME: 3-Indolebutyric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H13NO2
CH$EXACT_MASS: 203.09463
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
CH$IUPAC: InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
CH$LINK: CAS
133-32-4
CH$LINK: CHEBI
33070
CH$LINK: CHEMPDB 3IB
CH$LINK: KEGG
C11284
CH$LINK: NIKKAJI
J2.525I
CH$LINK: PUBCHEM
SID:13461
CH$LINK: INCHIKEY
JTEDVYBZBROSJT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8032623
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 202
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-2900000000-184013bb3b879000bdf1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
59.200 232673.5 248
78.600 14851.5 16
116.200 935644.5 999
127.700 24752.5 26
130.200 49505.0 53
142.000 49505.0 53
155.700 44554.5 48
//