MassBank Record: MSBNK-Keio_Univ-KO009255
ACCESSION: MSBNK-Keio_Univ-KO009255
RECORD_TITLE: Propiconazole; LC-ESI-IT; MS2; m/z: 342; [M+H]+
DATE: 2011.05.10 (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 T108
CH$NAME: Tilt(TM)
CH$NAME: Tilt (TM)
CH$NAME: Propiconazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H17Cl2N3O2
CH$EXACT_MASS: 341.06978
CH$SMILES: CCCC(C3)OC(O3)(Cn(c2)ncn2)c(c1)c(Cl)cc(Cl)c1
CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
CH$LINK: CAS
60207-90-1
CH$LINK: KEGG
C11121
CH$LINK: NIKKAJI
J18.426H
CH$LINK: PUBCHEM
SID:13303
CH$LINK: INCHIKEY
STJLVHWMYQXCPB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8024280
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.00
MS$FOCUSED_ION: PRECURSOR_M/Z 342
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0a4i-0930000000-e19f2c80abc306752ea3
PK$ANNOTATION: m/z struct. num formula mass
187.0 1 1 C8H5Cl2O 186.97175
273.1 1 1 C13H15Cl2O2 273.04491
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
88.9 816.15 1
97.0 213.58 1
99.0 395.34 1
102.1 94.85 1
105.1 72.90 1
109.2 99.10 1
113.1 311.18 1
123.0 12599.47 13
124.0 738.63 1
125.1 803.24 1
131.2 151.73 1
132.9 538.94 1
137.1 755.00 1
138.2 65.68 1
141.0 283.47 1
142.2 472.44 1
147.0 170.08 1
151.1 45.85 1
152.0 633.26 1
153.1 214.81 1
155.1 87.90 1
156.1 135.03 1
159.0 980252.15 999
159.6 465.43 1
161.0 1065.85 1
161.8 57.55 1
169.0 1184.23 1
170.9 56.40 1
173.0 19655.71 20
174.1 370.34 1
175.0 512.88 1
179.9 228.04 1
181.1 68.88 1
183.8 540.36 1
185.2 978.80 1
186.1 1420.33 1
187.0 54553.07 56
188.1 66.25 1
190.1 69.85 1
190.9 2753.19 3
193.1 67.45 1
197.1 463.03 1
204.3 1986.67 2
205.0 239554.19 244
205.9 398.63 1
211.0 317.34 1
213.0 662.06 1
215.0 2669.63 3
216.9 234.29 1
220.0 1331.78 1
220.9 234.52 1
223.0 2491.59 3
224.7 625.74 1
226.4 51.00 1
227.2 89.90 1
227.9 76.68 1
229.0 613.10 1
230.0 358.45 1
231.0 209.03 1
233.7 102.06 1
235.3 111.90 1
236.8 91.38 1
238.1 385.40 1
241.2 81.15 1
250.9 220.02 1
252.9 290.97 1
254.0 42.75 1
255.2 340.50 1
256.0 3274.12 3
258.0 216.04 1
259.0 8967.27 9
270.0 266.48 1
272.2 571.73 1
273.1 97233.99 99
279.0 54.65 1
285.4 379.01 1
298.1 388.97 1
298.9 322.86 1
301.9 49.37 1
312.1 243.11 1
315.1 160.96 1
324.3 881.68 1
325.0 63.50 1
329.2 138.88 1
342.1 5566.95 6
354.1 104.08 1
354.8 202.29 1
366.6 75.30 1
386.0 431.43 1
389.9 49.68 1
//