ACCESSION: MSBNK-Eawag-EA293812
RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-00di-1290000000-5a5348758876aeb7aa0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0183 C5H2N+ 1 76.0182 1.51
78.034 C5H4N+ 1 78.0338 1.59
94.0289 C5H4NO+ 2 94.0287 1.17
96.0445 C5H6NO+ 2 96.0444 1.14
111.995 C5H3ClN+ 1 111.9949 1.04
112.0393 C2H9ClN2O+ 1 112.0398 -4.03
113.0028 C5H4ClN+ 1 113.0027 1.08
114.0106 C5H5ClN+ 1 114.0105 0.76
130.0055 C5H5ClNO+ 2 130.0054 0.79
139.9899 C6H3ClNO+ 2 139.9898 0.8
140.0012 C8N2O+ 1 140.0005 4.83
140.0495 C10H6N+ 1 140.0495 0.39
144.9927 C2H7Cl2N2O+ 1 144.993 -1.83
152.0622 C12H8+ 1 152.0621 0.71
166.0523 C11H6N2+ 1 166.0525 -1.74
167.0605 C11H7N2+ 1 167.0604 0.81
167.0734 C12H9N+ 1 167.073 2.75
168.0685 C11H8N2+ 1 168.0682 1.79
177.0575 C13H7N+ 1 177.0573 1.01
179.0736 C13H9N+ 1 179.073 3.57
189.0701 C15H9+ 1 189.0699 0.97
190.0651 C14H8N+ 1 190.0651 0.02
195.0554 C12H7N2O+ 1 195.0553 0.72
195.0679 C13H9NO+ 2 195.0679 0.18
196.0633 C12H8N2O+ 1 196.0631 1
199.0305 C13H8Cl+ 1 199.0309 -2.03
199.0541 C16H7+ 1 199.0542 -0.59
201.0706 C16H9+ 1 201.0699 3.7
202.0658 C15H8N+ 1 202.0651 3.44
202.0779 C16H10+ 1 202.0777 0.98
203.0731 C15H9N+ 1 203.073 0.59
204.081 C15H10N+ 1 204.0808 1
212.0263 C13H7ClN+ 2 212.0262 0.88
214.0424 C13H9ClN+ 2 214.0418 2.69
214.0662 C16H8N+ 1 214.0651 4.93
215.0732 C16H9N+ 1 215.073 1.11
216.081 C16H10N+ 1 216.0808 0.81
217.0888 C16H11N+ 1 217.0886 0.87
218.0841 C15H10N2+ 1 218.0838 1.24
218.0961 C16H12N+ 1 218.0964 -1.45
225.0457 C15H10Cl+ 2 225.0466 -3.93
225.0565 C17H7N+ 1 225.0573 -3.51
226.0653 C17H8N+ 1 226.0651 0.68
227.0731 C17H9N+ 1 227.073 0.79
228.0688 C16H8N2+ 1 228.0682 2.59
228.0809 C17H10N+ 1 228.0808 0.59
229.0762 C16H9N2+ 1 229.076 0.77
229.0887 C17H11N+ 1 229.0886 0.35
230.0371 C10H12Cl2N2+ 2 230.0372 -0.46
230.0594 C16H8NO+ 1 230.06 -2.96
238.0419 C15H9ClN+ 2 238.0418 0.28
240.0578 C15H11ClN+ 2 240.0575 1.57
241.0754 C17H9N2+ 1 241.076 -2.47
242.084 C17H10N2+ 1 242.0838 0.79
243.0919 C17H11N2+ 1 243.0917 0.84
244.0769 C17H10NO+ 2 244.0757 4.96
244.0996 C17H12N2+ 1 244.0995 0.62
245.0709 C16H9N2O+ 1 245.0709 -0.04
245.0838 C17H11NO+ 1 245.0835 1.04
246.079 C16H10N2O+ 1 246.0788 0.88
251.0498 C16H10ClN+ 1 251.0496 0.84
252.0682 C18H8N2+ 1 252.0682 0.12
253.0762 C18H9N2+ 1 253.076 0.85
254.0841 C18H10N2+ 1 254.0838 0.83
255.0925 C18H11N2+ 1 255.0917 3.16
257.0711 C17H9N2O+ 1 257.0709 0.78
258.078 C17H10N2O+ 1 258.0788 -2.96
262.0419 C17H9ClN+ 1 262.0418 0.33
263.037 C16H8ClN2+ 1 263.0371 -0.16
264.0575 C17H11ClN+ 1 264.0575 0.18
269.071 C18H9N2O+ 1 269.0709 0.34
270.079 C18H10N2O+ 1 270.0788 0.87
271.0869 C18H11N2O+ 1 271.0866 1.11
272.0946 C18H12N2O+ 1 272.0944 0.72
277.0526 C17H10ClN2+ 1 277.0527 -0.41
278.0601 C17H11ClN2+ 1 278.0605 -1.61
279.0684 C17H12ClN2+ 1 279.0684 0.1
280.0516 C17H11ClNO+ 1 280.0524 -2.6
286.0738 C18H10N2O2+ 2 286.0737 0.46
288.0441 C18H9ClN2+ 1 288.0449 -2.56
289.0528 C18H10ClN2+ 1 289.0527 0.16
290.0377 C15H12Cl2N2+ 2 290.0372 1.71
305.0477 C18H10ClN2O+ 1 305.0476 0.4
306.0554 C18H11ClN2O+ 1 306.0554 -0.27
307.0635 C18H12ClN2O+ 1 307.0633 0.66
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
76.0183 19502.8 12
78.034 350310.2 215
94.0289 55575.9 34
96.0445 236709.7 145
111.995 398952.6 245
112.0393 34709.1 21
113.0028 20071.9 12
114.0106 104467.1 64
130.0055 78682 48
139.9899 276739.5 170
140.0012 17461.7 10
140.0495 20118.9 12
144.9927 10984.8 6
152.0622 79850.7 49
166.0523 4655.1 2
167.0605 27812.7 17
167.0734 4652.7 2
168.0685 8541.9 5
177.0575 47474.5 29
179.0736 4094.7 2
189.0701 10077.6 6
190.0651 4421.1 2
195.0554 9338.6 5
195.0679 4876.4 3
196.0633 24626.1 15
199.0305 3079.5 1
199.0541 2547.7 1
201.0706 6084.3 3
202.0658 3625.4 2
202.0779 30118.3 18
203.0731 20647.9 12
204.081 20230.9 12
212.0263 19022.1 11
214.0424 5818.9 3
214.0662 4044.2 2
215.0732 8081.4 4
216.081 57380.5 35
217.0888 58670.9 36
218.0841 12099.3 7
218.0961 7092.4 4
225.0457 3340.7 2
225.0565 3737.3 2
226.0653 26805.6 16
227.0731 106986.7 65
228.0688 6711.6 4
228.0809 92449 56
229.0762 20594.8 12
229.0887 61446.8 37
230.0371 10574.8 6
230.0594 4186.8 2
238.0419 31739.1 19
240.0578 8137.5 5
241.0754 4241.2 2
242.084 176768.7 108
243.0919 450834.2 277
244.0769 20745.1 12
244.0996 207650.8 127
245.0709 17021.2 10
245.0838 18497.1 11
246.079 9129.5 5
251.0498 4274.3 2
252.0682 31456.7 19
253.0762 256117.7 157
254.0841 288168.4 177
255.0925 7707.7 4
257.0711 11235.3 6
258.078 3591.9 2
262.0419 31094.5 19
263.037 16768.1 10
264.0575 27870.8 17
269.071 16812.4 10
270.079 98294.2 60
271.0869 1621410.8 999
272.0946 1002212.7 617
277.0526 7776.7 4
278.0601 10689.5 6
279.0684 9678.8 5
280.0516 3469.3 2
286.0738 3578 2
288.0441 6482.5 3
289.0528 178850.6 110
290.0377 4172.5 2
305.0477 29607.6 18
306.0554 21313.4 13
307.0635 112474.9 69
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