MassBank Record: MSBNK-Keio_Univ-KO004228
ACCESSION: MSBNK-Keio_Univ-KO004228
RECORD_TITLE: Triadimefon; LC-ESI-QQ; MS2; CE:30 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 T112
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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 294
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014j-8900000000-5d87ba3c1bb9f973a041
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
41.100 811882.0 7
43.200 163366.5 2
55.000 39604.0 1
57.200 18881207.0 174
59.000 103960.5 1
67.000 757426.5 7
69.100 108425851.0 999
70.000 2787131.5 26
76.200 2282180.5 21
77.000 153465.5 1
78.900 29703.0 1
82.200 34653.5 1
83.100 905941.5 8
85.300 816832.5 8
86.900 103960.5 1
88.100 39604.0 1
88.700 39604.0 1
91.200 84158.5 1
93.100 168317.0 2
94.100 29703.0 1
94.900 34653.5 1
96.900 158416.0 1
98.700 336634.0 3
100.800 39604.0 1
102.900 2346537.0 22
104.900 217822.0 2
107.100 326733.0 3
109.900 519802.5 5
111.200 361386.5 3
112.900 1356437.0 12
115.300 678218.5 6
117.400 39604.0 1
119.100 198020.0 2
120.800 272277.5 3
124.800 188119.0 2
127.100 6638620.5 61
128.100 108911.0 1
128.900 24009925.0 221
133.300 1009902.0 9
135.400 44554.5 1
136.500 29703.0 1
138.800 44554.5 1
139.100 54455.5 1
141.100 29950525.0 276
143.100 113861.5 1
144.100 138614.0 1
146.200 74257.5 1
147.300 153465.5 1
149.100 19802.0 1
153.100 128713.0 1
153.300 54455.5 1
155.100 10975258.5 101
156.900 178218.0 2
159.400 39604.0 1
161.000 2178220.0 20
162.300 509901.5 5
164.900 39604.0 1
167.200 168317.0 2
169.000 202970.5 2
171.200 247525.0 2
175.300 74257.5 1
177.000 9901.0 1
179.300 351485.5 3
181.200 113861.5 1
182.000 24752.5 1
183.400 24752.5 1
186.300 44554.5 1
189.200 44554.5 1
190.300 990100.0 9
193.100 34653.5 1
196.600 163366.5 2
197.200 60529763.5 558
203.700 59406.0 1
206.400 14851.5 1
213.000 89109.0 1
217.100 49505.0 1
221.500 89109.0 1
225.400 2356438.0 22
241.100 29703.0 1
259.100 14851.5 1
294.500 272277.5 3
//