MassBank Record: MSBNK-Keio_Univ-KO009260
ACCESSION: MSBNK-Keio_Univ-KO009260
RECORD_TITLE: Triadimefon; LC-ESI-IT; MS3; m/z: 294/115; [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: [MS2] KO009258
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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.50
MS$FOCUSED_ION: PRECURSOR_M/Z 294/115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-000i-9000000000-2535bef9578c2708d436
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
57.2 9.92 2
61.1 4.08 1
67.1 10.54 2
68.3 2.23 1
69.2 2194.74 370
70.3 99.53 17
71.2 1904.16 321
72.1 73.07 12
73.2 252.82 43
74.1 1.38 1
77.1 7.15 1
87.1 5929.52 999
88.1 247.59 42
89.1 9.62 2
90.1 2.23 1
91.0 6.46 1
91.7 4.46 1
96.2 13.00 2
97.1 373.28 63
98.1 17.08 3
100.8 3.77 1
104.6 2.08 1
114.1 2.46 1
115.1 56.69 10
116.1 5.77 1
118.9 3.46 1
135.2 1.92 1
137.0 1.54 1
148.9 1.92 1
156.9 1.08 1
159.0 5.54 1
161.2 2.46 1
167.2 0.92 1
187.1 8.23 1
189.0 2.08 1
213.1 1.92 1
215.1 5.61 1
224.4 1.46 1
229.0 17.92 3
306.2 0.77 1
//