MassBank Record: MSBNK-Keio_Univ-KO002212
ACCESSION: MSBNK-Keio_Univ-KO002212
RECORD_TITLE: Amidopyrine; 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 A069
CH$NAME: Aminopyrine
CH$NAME: 4-Dimethylaminoantipyrine
CH$NAME: Amidopyrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H17N3O
CH$EXACT_MASS: 231.13716
CH$SMILES: CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1
CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
CH$LINK: CAS
58-15-1
CH$LINK: KEGG
C07539
CH$LINK: NIKKAJI
J2.331K
CH$LINK: PUBCHEM
SID:9742
CH$LINK: INCHIKEY
RMMXTBMQSGEXHJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7020504
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 232
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0aba-9000000000-1c4e7d6f8c8bbdc08335
PK$NUM_PEAK: 68
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//
system version 2.2.6-SNAPSHOT