ACCESSION: MSBNK-Eawag-EA293806
RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-00di-1290000000-245c46bd849f5f30c9df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0182 C5H2N+ 1 76.0182 0.98
78.0339 C5H4N+ 1 78.0338 1.34
94.0288 C5H4NO+ 2 94.0287 0.96
96.0445 C5H6NO+ 2 96.0444 1.04
111.995 C5H3ClN+ 1 111.9949 1.04
112.0395 C2H9ClN2O+ 1 112.0398 -2.7
113.0028 C5H4ClN+ 1 113.0027 0.72
114.0106 C5H5ClN+ 1 114.0105 0.85
130.0055 C5H5ClNO+ 2 130.0054 0.79
139.9898 C6H3ClNO+ 2 139.9898 0.37
140.0491 C10H6N+ 1 140.0495 -2.68
144.9923 C2H7Cl2N2O+ 1 144.993 -4.72
152.0621 C12H8+ 1 152.0621 0.58
167.0604 C11H7N2+ 1 167.0604 0.39
168.068 C11H8N2+ 1 168.0682 -1.43
177.0574 C13H7N+ 1 177.0573 0.5
189.0693 C15H9+ 1 189.0699 -2.84
190.0649 C14H8N+ 1 190.0651 -0.98
196.0629 C12H8N2O+ 1 196.0631 -1.04
201.0341 C12H8ClN+ 2 201.034 0.56
202.0771 C16H10+ 1 202.0777 -2.78
203.0737 C15H9N+ 1 203.073 3.54
204.0805 C15H10N+ 1 204.0808 -1.6
212.0265 C13H7ClN+ 2 212.0262 1.73
214.0418 C13H9ClN+ 2 214.0418 0.17
214.0646 C16H8N+ 1 214.0651 -2.27
215.0733 C16H9N+ 1 215.073 1.39
216.0805 C16H10N+ 1 216.0808 -1.18
217.0882 C16H11N+ 1 217.0886 -1.66
225.0457 C15H10Cl+ 2 225.0466 -3.62
226.0655 C17H8N+ 1 226.0651 1.57
227.0727 C17H9N+ 1 227.073 -1.02
228.0805 C17H10N+ 1 228.0808 -1.43
229.0292 C10H11Cl2N2+ 2 229.0294 -0.92
229.0875 C17H11N+ 1 229.0886 -4.94
230.037 C10H12Cl2N2+ 2 230.0372 -0.72
238.0416 C15H9ClN+ 2 238.0418 -0.77
241.0762 C17H9N2+ 1 241.076 0.69
242.0839 C17H10N2+ 1 242.0838 0.37
243.0919 C17H11N2+ 1 243.0917 0.93
244.0749 C17H10NO+ 1 244.0757 -3.36
244.0997 C17H12N2+ 1 244.0995 0.82
246.0788 C16H10N2O+ 1 246.0788 0.19
253.0762 C18H9N2+ 1 253.076 0.81
254.0841 C18H10N2+ 1 254.0838 1.06
257.0702 C17H9N2O+ 1 257.0709 -2.76
262.0418 C17H9ClN+ 1 262.0418 -0.09
263.0363 C16H8ClN2+ 1 263.0371 -2.71
264.058 C17H11ClN+ 1 264.0575 2.18
269.0702 C18H9N2O+ 1 269.0709 -2.64
270.0791 C18H10N2O+ 1 270.0788 1.21
271.0867 C18H11N2O+ 1 271.0866 0.48
272.0944 C18H12N2O+ 1 272.0944 0.02
277.0519 C17H10ClN2+ 1 277.0527 -2.72
278.0589 C18H6N4+ 1 278.0587 0.87
279.0687 C17H12ClN2+ 1 279.0684 1.35
287.0369 C18H8ClN2+ 1 287.0371 -0.57
288.0449 C18H9ClN2+ 1 288.0449 0.01
289.0527 C18H10ClN2+ 1 289.0527 0.03
290.0359 C18H9ClNO+ 2 290.0367 -2.85
292.039 C17H9ClN2O+ 1 292.0398 -2.71
305.0469 C18H10ClN2O+ 1 305.0476 -2.22
306.0565 C18H11ClN2O+ 1 306.0554 3.39
307.0637 C18H12ClN2O+ 1 307.0633 1.51
328.0159 C17H10Cl2N2O+ 1 328.0165 -1.8
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
76.0182 44460.3 13
78.0339 740401.3 224
94.0288 105618.9 32
96.0445 498561.5 151
111.995 794619.9 240
112.0395 68927.8 20
113.0028 54803.5 16
114.0106 214608.8 65
130.0055 173077.5 52
139.9898 541955 164
140.0491 39681 12
144.9923 17252.7 5
152.0621 171430.3 51
167.0604 73266.3 22
168.068 19284.1 5
177.0574 102300.7 30
189.0693 13885.2 4
190.0649 12971.6 3
196.0629 49389.7 14
201.0341 10926.4 3
202.0771 62660.7 18
203.0737 30830.5 9
204.0805 41168.1 12
212.0265 40400.6 12
214.0418 18449.1 5
214.0646 12792.4 3
215.0733 13789.8 4
216.0805 116580.1 35
217.0882 146072.2 44
225.0457 8706.6 2
226.0655 60636.9 18
227.0727 211199.8 63
228.0805 190628.4 57
229.0292 8819.6 2
229.0875 130556 39
230.037 36379.2 11
238.0416 72756.6 22
241.0762 12936 3
242.0839 368975.3 111
243.0919 939822.1 284
244.0749 51069.8 15
244.0997 444634.2 134
246.0788 15194.1 4
253.0762 518399.9 157
254.0841 564000.6 170
257.0702 20015.1 6
262.0418 66783.2 20
263.0363 24087.5 7
264.058 63329 19
269.0702 33587.2 10
270.0791 208704.5 63
271.0867 3297133.8 999
272.0944 2002866.7 606
277.0519 14396.9 4
278.0589 26295.4 7
279.0687 26786 8
287.0369 10787.6 3
288.0449 14414.6 4
289.0527 381712.2 115
290.0359 7428.3 2
292.039 10446.5 3
305.0469 55544.5 16
306.0565 43425 13
307.0637 256015.3 77
328.0159 7507.1 2
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