MassBank Record: MSBNK-Keio_Univ-KO009261
ACCESSION: MSBNK-Keio_Univ-KO009261
RECORD_TITLE: Triadimefon; LC-ESI-IT; MS4; m/z: 294/197/155; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T112
COMMENT: [MS3] KO009259
CH$NAME: Triadimefon
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H16ClN3O2
CH$EXACT_MASS: 293.09310
CH$SMILES: Clc(c2)ccc(c2)OC(n(c1)ncn1)C(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
CH$LINK: CAS
43121-43-3
CH$LINK: KEGG
C11156
CH$LINK: NIKKAJI
J1.896A
CH$LINK: PUBCHEM
SID:13338
CH$LINK: INCHIKEY
WURBVZBTWMNKQT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3023897
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.65/0.50
MS$FOCUSED_ION: PRECURSOR_M/Z 294/197/155
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0a4i-0900000000-d4e8bb5a1476e13cf62b
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
108.9 2.91 33
119.2 1.64 19
127.0 21.64 245
128.0 4.08 46
155.0 88.40 999
156.1 21.79 246
//