ACCESSION: MSBNK-Eawag-EA293813
RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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-1290000000-68a8a92797d7e0bcc8ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0182 C5H2N+ 1 76.0182 0.85
78.0339 C5H4N+ 1 78.0338 1.34
84.984 C4H2Cl+ 1 84.984 1.01
94.0288 C5H4NO+ 2 94.0287 0.85
96.0445 C5H6NO+ 2 96.0444 0.73
111.9949 C5H3ClN+ 1 111.9949 0.69
113.0027 C5H4ClN+ 2 113.0027 0.28
114.0106 C5H5ClN+ 2 114.0105 0.5
130.0055 C5H5ClNO+ 2 130.0054 0.4
139.9898 C6H3ClNO+ 2 139.9898 0.59
140.0011 C8N2O+ 1 140.0005 4.26
140.0495 C10H6N+ 1 140.0495 0.46
141.0448 C9H5N2+ 1 141.0447 0.89
144.9926 C2H7Cl2N2O+ 1 144.993 -2.58
151.0543 C12H7+ 1 151.0542 0.68
152.0621 C12H8+ 1 152.0621 0.25
166.0527 C11H6N2+ 1 166.0525 0.66
167.0604 C11H7N2+ 1 167.0604 -0.09
167.0728 C12H9N+ 1 167.073 -1.02
168.0683 C11H8N2+ 1 168.0682 0.42
175.0544 C14H7+ 1 175.0542 1.16
176.062 C14H8+ 1 176.0621 -0.35
177.0574 C13H7N+ 1 177.0573 0.5
179.0599 C12H7N2+ 1 179.0604 -2.65
179.0728 C13H9N+ 1 179.073 -0.79
186.0233 C12H7Cl+ 1 186.0231 1.24
189.0699 C15H9+ 1 189.0699 -0.04
190.0651 C14H8N+ 1 190.0651 -0.14
191.0726 C14H9N+ 1 191.073 -1.89
195.0552 C12H7N2O+ 1 195.0553 -0.41
196.0633 C12H8N2O+ 1 196.0631 0.69
199.0543 C16H7+ 1 199.0542 0.57
200.0622 C16H8+ 1 200.0621 0.79
201.0344 C12H8ClN+ 2 201.034 2.25
201.0698 C16H9+ 1 201.0699 -0.48
202.0651 C15H8N+ 1 202.0651 0.02
202.0778 C16H10+ 1 202.0777 0.39
203.073 C15H9N+ 1 203.073 0.34
204.0808 C15H10N+ 1 204.0808 0.17
212.0263 C13H7ClN+ 2 212.0262 0.46
214.0421 C13H9ClN+ 2 214.0418 1.62
214.0653 C16H8N+ 1 214.0651 0.63
215.073 C16H9N+ 1 215.073 0.28
216.0808 C16H10N+ 1 216.0808 0.16
217.0887 C16H11N+ 1 217.0886 0.23
218.0839 C15H10N2+ 1 218.0838 0.18
218.0965 C16H12N+ 1 218.0964 0.29
220.0761 C15H10NO+ 2 220.0757 1.77
225.0576 C17H7N+ 1 225.0573 1.2
226.0653 C17H8N+ 1 226.0651 0.95
227.073 C17H9N+ 1 227.073 0.26
228.0685 C16H8N2+ 1 228.0682 1.23
228.0808 C17H10N+ 1 228.0808 0.11
229.0291 C10H11Cl2N2+ 2 229.0294 -1.31
229.0762 C16H9N2+ 1 229.076 0.94
229.0886 C17H11N+ 1 229.0886 -0.09
230.0369 C13H9ClNO+ 2 230.0367 0.97
230.0595 C16H8NO+ 2 230.06 -2.17
238.0417 C15H9ClN+ 2 238.0418 -0.6
241.076 C17H9N2+ 1 241.076 -0.27
242.084 C17H10N2+ 1 242.0838 0.46
243.0918 C17H11N2+ 1 243.0917 0.6
244.0762 C17H10NO+ 2 244.0757 2.13
244.0995 C17H12N2+ 1 244.0995 0.16
245.0711 C16H9N2O+ 1 245.0709 0.82
246.0786 C16H10N2O+ 1 246.0788 -0.71
251.0498 C16H10ClN+ 1 251.0496 0.68
252.0682 C18H8N2+ 1 252.0682 -0.08
253.0761 C18H9N2+ 1 253.076 0.38
254.0839 C18H10N2+ 1 254.0838 0.39
255.0925 C18H11N2+ 1 255.0917 3.12
257.0705 C17H9N2O+ 1 257.0709 -1.63
258.0794 C17H10N2O+ 1 258.0788 2.46
261.034 C17H8ClN+ 1 261.034 0.2
262.0419 C17H9ClN+ 1 262.0418 0.37
263.0373 C16H8ClN2+ 1 263.0371 1.02
264.0573 C17H11ClN+ 1 264.0575 -0.43
265.0527 C16H10ClN2+ 1 265.0527 0.14
269.0709 C18H9N2O+ 1 269.0709 -0.03
270.0789 C18H10N2O+ 1 270.0788 0.39
271.0867 C18H11N2O+ 1 271.0866 0.37
272.0944 C18H12N2O+ 1 272.0944 -0.13
277.0522 C17H10ClN2+ 1 277.0527 -1.67
278.0605 C17H11ClN2+ 1 278.0605 -0.13
286.0737 C18H10N2O2+ 2 286.0737 0.14
287.0375 C18H8ClN2+ 2 287.0371 1.46
288.0437 C18H9ClN2+ 1 288.0449 -4.16
289.0527 C18H10ClN2+ 1 289.0527 -0.04
305.0478 C18H10ClN2O+ 1 305.0476 0.7
306.0558 C18H11ClN2O+ 1 306.0554 1.3
345.0414 C17H13Cl2N3O+ 1 345.043 -4.78
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
76.0182 49411.6 54
78.0339 354028.2 388
84.984 6098 6
94.0288 30449.2 33
96.0445 204337.7 224
111.9949 357905.3 393
113.0027 28193.5 30
114.0106 43937.2 48
130.0055 84703.5 93
139.9898 61776.2 67
140.0011 6779.6 7
140.0495 44350.7 48
141.0448 4214 4
144.9926 11798.2 12
151.0543 6309 6
152.0621 109023.1 119
166.0527 11575.7 12
167.0604 21756.6 23
167.0728 12960.1 14
168.0683 19938.4 21
175.0544 2538.9 2
176.062 6530.7 7
177.0574 84539.2 92
179.0599 2232.5 2
179.0728 3176.6 3
186.0233 5114.9 5
189.0699 25267.4 27
190.0651 16611 18
191.0726 3968.7 4
195.0552 6158.6 6
196.0633 17052.6 18
199.0543 8625.4 9
200.0622 17937.2 19
201.0344 2596.7 2
201.0698 7908.5 8
202.0651 8509 9
202.0778 39329.6 43
203.073 38930.9 42
204.0808 26540.7 29
212.0263 7912.1 8
214.0421 3491.6 3
214.0653 19629.6 21
215.073 30971.7 34
216.0808 114249.2 125
217.0887 59890.8 65
218.0839 27629.5 30
218.0965 5325.8 5
220.0761 3689.8 4
225.0576 19149 21
226.0653 41434.8 45
227.073 153251.5 168
228.0685 19898.4 21
228.0808 103599.9 113
229.0291 2187.8 2
229.0762 29498.6 32
229.0886 26598.1 29
230.0369 8016.8 8
230.0595 5145.8 5
238.0417 16483.2 18
241.076 36321.8 39
242.084 358181.9 393
243.0918 520814 572
244.0762 29154.5 32
244.0995 107482.3 118
245.0711 21877.3 24
246.0786 6740.8 7
251.0498 2781.8 3
252.0682 44727.6 49
253.0761 258809.9 284
254.0839 113183.8 124
255.0925 6931.1 7
257.0705 4367.1 4
258.0794 1922 2
261.034 3399.6 3
262.0419 14515.4 15
263.0373 11195.6 12
264.0573 7905.5 8
265.0527 2553.9 2
269.0709 21685.1 23
270.0789 121103 133
271.0867 909462.6 999
272.0944 178104.1 195
277.0522 8957.6 9
278.0605 10970.1 12
286.0737 2666.4 2
287.0375 4703.5 5
288.0437 4312.7 4
289.0527 28198.9 30
305.0478 13330.4 14
306.0558 7633.3 8
345.0414 3616.5 3
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