ACCESSION: MSBNK-Eawag-EA293807
RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2938
CH$NAME: Boscalid
CH$NAME: 2-chloranyl-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H12Cl2N2O
CH$EXACT_MASS: 342.0327
CH$SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
CH$LINK: CAS
188425-85-6
CH$LINK: PUBCHEM
CID:213013
CH$LINK: INCHIKEY
WYEMLYFITZORAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
184713
CH$LINK: COMPTOX
DTXSID6034392
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 343.0412
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00dl-1290000000-55dae94ea9ffe2501875
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0183 C5H2N+ 1 76.0182 1.51
78.0339 C5H4N+ 1 78.0338 1.34
84.9843 C4H2Cl+ 1 84.984 3.48
94.0289 C5H4NO+ 2 94.0287 1.59
96.0445 C5H6NO+ 2 96.0444 1.04
111.995 C5H3ClN+ 1 111.9949 1.04
112.0396 C2H9ClN2O+ 1 112.0398 -2.16
113.0028 C5H4ClN+ 1 113.0027 0.9
114.0106 C5H5ClN+ 2 114.0105 0.59
130.0055 C5H5ClNO+ 2 130.0054 0.86
139.9898 C6H3ClNO+ 2 139.9898 0.44
140.0495 C10H6N+ 1 140.0495 -0.18
141.0453 C9H5N2+ 1 141.0447 4.29
144.9929 C2H7Cl2N2O+ 1 144.993 -0.72
151.0544 C12H7+ 1 151.0542 1.02
152.0622 C12H8+ 1 152.0621 0.91
166.0523 C11H6N2+ 1 166.0525 -1.62
167.0602 C11H7N2+ 1 167.0604 -0.87
167.0738 C12H9N+ 1 167.073 4.84
168.0682 C11H8N2+ 1 168.0682 0.24
175.0535 C14H7+ 1 175.0542 -4.27
176.0628 C14H8+ 1 176.0621 4.02
177.0574 C13H7N+ 1 177.0573 0.34
179.0599 C12H7N2+ 1 179.0604 -2.54
186.0231 C12H7Cl+ 1 186.0231 0.22
189.07 C15H9+ 1 189.0699 0.44
190.0654 C14H8N+ 1 190.0651 1.34
191.0728 C14H9N+ 1 191.073 -0.95
195.9463 C7Cl2N3+ 1 195.9464 -0.4
196.0633 C12H8N2O+ 1 196.0631 0.74
199.0304 C13H8Cl+ 1 199.0309 -2.74
199.0538 C16H7+ 1 199.0542 -2.34
200.0623 C16H8+ 1 200.0621 1.04
202.0768 C16H10+ 1 202.0777 -4.26
203.073 C15H9N+ 1 203.073 0.39
204.0809 C15H10N+ 1 204.0808 0.51
212.0272 C13H7ClN+ 1 212.0262 4.98
214.0651 C16H8N+ 1 214.0651 -0.07
215.0728 C16H9N+ 1 215.073 -0.89
216.0807 C16H10N+ 1 216.0808 -0.26
217.0884 C16H11N+ 1 217.0886 -1.11
220.0748 C15H10NO+ 1 220.0757 -3.95
225.0569 C17H7N+ 1 225.0573 -1.82
226.065 C17H8N+ 1 226.0651 -0.38
227.0729 C17H9N+ 1 227.073 -0.05
228.0804 C17H10N+ 1 228.0808 -1.56
230.0373 C10H12Cl2N2+ 2 230.0372 0.33
230.0601 C16H8NO+ 2 230.06 0.35
241.0762 C17H9N2+ 1 241.076 0.85
242.0839 C17H10N2+ 1 242.0838 0.41
243.0919 C17H11N2+ 1 243.0917 1.13
244.0749 C17H10NO+ 1 244.0757 -3.12
244.0998 C17H12N2+ 1 244.0995 1.07
245.0714 C16H9N2O+ 1 245.0709 1.92
246.0788 C16H10N2O+ 1 246.0788 0.02
252.0686 C18H8N2+ 1 252.0682 1.75
253.0763 C18H9N2+ 1 253.076 0.97
254.0839 C18H10N2+ 1 254.0838 0.36
255.0916 C18H11N2+ 1 255.0917 -0.41
257.0716 C17H9N2O+ 1 257.0709 2.65
261.0352 C17H8ClN+ 1 261.034 4.53
262.0419 C17H9ClN+ 1 262.0418 0.18
263.0378 C16H8ClN2+ 2 263.0371 2.69
264.0578 C17H11ClN+ 1 264.0575 1.46
269.0717 C18H9N2O+ 1 269.0709 2.83
270.079 C18H10N2O+ 1 270.0788 0.84
271.0867 C18H11N2O+ 1 271.0866 0.3
272.0944 C18H12N2O+ 1 272.0944 0.06
277.0523 C17H10ClN2+ 1 277.0527 -1.56
278.059 C18H6N4+ 1 278.0587 1.09
286.073 C18H10N2O2+ 2 286.0737 -2.27
287.0378 C18H8ClN2+ 2 287.0371 2.47
288.0436 C18H9ClN2+ 1 288.0449 -4.4
289.0526 C18H10ClN2+ 1 289.0527 -0.39
305.0481 C18H10ClN2O+ 1 305.0476 1.55
306.0552 C18H11ClN2O+ 1 306.0554 -0.86
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
76.0183 127682.9 64
78.0339 871280.3 438
84.9843 9440.8 4
94.0289 80742 40
96.0445 503650.2 253
111.995 822730 413
112.0396 47850.4 24
113.0028 66307.7 33
114.0106 120465.9 60
130.0055 208750.8 104
139.9898 146831.8 73
140.0495 101794.7 51
141.0453 7971 4
144.9929 23846.3 11
151.0544 14330.4 7
152.0622 232291.4 116
166.0523 30911.6 15
167.0602 45101.4 22
167.0738 26709.2 13
168.0682 43585.9 21
175.0535 5968.9 3
176.0628 15624.3 7
177.0574 193631.7 97
179.0599 9193.5 4
186.0231 8580.8 4
189.07 69828 35
190.0654 50388.7 25
191.0728 17204.5 8
195.9463 5839.5 2
196.0633 37830.9 19
199.0304 10618.3 5
199.0538 16500.7 8
200.0623 30339.2 15
202.0768 87200.7 43
203.073 96205.5 48
204.0809 73300.6 36
212.0272 11252.4 5
214.0651 47184.3 23
215.0728 70039.2 35
216.0807 272113.2 136
217.0884 160659.4 80
220.0748 10169 5
225.0569 40165.8 20
226.065 91561.7 46
227.0729 333341.7 167
228.0804 230239.4 115
230.0373 13469.4 6
230.0601 9459.4 4
241.0762 68724.4 34
242.0839 793860.4 399
243.0919 1226914.3 616
244.0749 64750.3 32
244.0998 261557.3 131
245.0714 53624.6 26
246.0788 16197.8 8
252.0686 115309.6 57
253.0763 602972.9 303
254.0839 269980.2 135
255.0916 17250.3 8
257.0716 16791.1 8
261.0352 9962 5
262.0419 28520.3 14
263.0378 26474.4 13
264.0578 20684.9 10
269.0717 48673.7 24
270.079 289561.7 145
271.0867 1987201.5 999
272.0944 413269.3 207
277.0523 12668.3 6
278.059 20698.1 10
286.073 7872 3
287.0378 11387.3 5
288.0436 12420.1 6
289.0526 67470.7 33
305.0481 39911.6 20
306.0552 13602.7 6
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