ACCESSION: MSBNK-Eawag-EA293811
RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-0292000000-621dc4c81d2c4fddc0b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0184 C5H2N+ 1 76.0182 3.22
78.0339 C5H4N+ 1 78.0338 1.21
94.0288 C5H4NO+ 2 94.0287 0.85
96.0445 C5H6NO+ 2 96.0444 1.04
111.995 C5H3ClN+ 1 111.9949 0.86
112.0394 C2H9ClN2O+ 1 112.0398 -3.68
113.0027 C5H4ClN+ 2 113.0027 0.02
114.0106 C5H5ClN+ 1 114.0105 0.85
130.0055 C5H5ClNO+ 2 130.0054 0.79
139.9899 C6H3ClNO+ 2 139.9898 1.09
144.9925 C2H7Cl2N2O+ 1 144.993 -3.62
152.0622 C12H8+ 1 152.0621 0.91
167.0606 C11H7N2+ 1 167.0604 1.05
177.0575 C13H7N+ 1 177.0573 0.9
195.0553 C12H7N2O+ 1 195.0553 0.26
195.0677 C13H9NO+ 2 195.0679 -0.69
196.0634 C12H8N2O+ 1 196.0631 1.61
202.0779 C16H10+ 1 202.0777 1.23
204.0812 C15H10N+ 1 204.0808 2.23
212.0261 C13H7ClN+ 2 212.0262 -0.39
214.0416 C13H9ClN+ 2 214.0418 -0.9
216.0808 C16H10N+ 1 216.0808 0.07
217.0888 C16H11N+ 1 217.0886 1.01
226.0659 C17H8N+ 1 226.0651 3.51
227.0731 C17H9N+ 1 227.073 0.53
228.0808 C17H10N+ 1 228.0808 0.33
229.0301 C10H11Cl2N2+ 1 229.0294 3.32
229.0771 C16H9N2+ 1 229.076 4.48
229.0887 C17H11N+ 1 229.0886 0.48
230.0369 C13H9ClNO+ 2 230.0367 0.7
238.0419 C15H9ClN+ 2 238.0418 0.45
240.0581 C15H11ClN+ 2 240.0575 2.61
242.0839 C17H10N2+ 1 242.0838 0.37
243.0918 C17H11N2+ 1 243.0917 0.68
244.0996 C17H12N2+ 1 244.0995 0.49
245.0711 C16H9N2O+ 1 245.0709 0.57
245.0838 C17H11NO+ 1 245.0835 1.2
246.0784 C16H10N2O+ 1 246.0788 -1.64
251.0509 C16H10ClN+ 1 251.0496 4.99
253.0762 C18H9N2+ 1 253.076 0.89
254.0841 C18H10N2+ 1 254.0838 0.91
258.0796 C17H10N2O+ 1 258.0788 3.24
262.0418 C17H9ClN+ 1 262.0418 -0.01
263.0368 C16H8ClN2+ 1 263.0371 -0.88
264.0575 C17H11ClN+ 1 264.0575 0.21
265.0528 C16H10ClN2+ 1 265.0527 0.18
269.0701 C18H9N2O+ 1 269.0709 -3.05
270.079 C18H10N2O+ 1 270.0788 0.72
271.0869 C18H11N2O+ 1 271.0866 1.07
272.0947 C18H12N2O+ 1 272.0944 0.9
278.0604 C17H11ClN2+ 1 278.0605 -0.42
279.0685 C17H12ClN2+ 1 279.0684 0.42
280.0526 C17H11ClNO+ 1 280.0524 0.94
286.0733 C18H10N2O2+ 2 286.0737 -1.36
289.0528 C18H10ClN2+ 1 289.0527 0.16
290.0367 C18H9ClNO+ 2 290.0367 -0.2
292.0399 C17H9ClN2O+ 1 292.0398 0.34
305.0477 C18H10ClN2O+ 1 305.0476 0.27
306.0557 C18H11ClN2O+ 1 306.0554 0.68
307.0634 C18H12ClN2O+ 1 307.0633 0.4
328.0168 C17H10Cl2N2O+ 1 328.0165 1.16
343.0406 C18H13Cl2N2O+ 1 343.0399 2.03
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
76.0184 3078.7 1
78.0339 206837.1 105
94.0288 46417.3 23
96.0445 181280.2 92
111.995 232053.2 118
112.0394 26556.9 13
113.0027 8483.4 4
114.0106 187405.6 96
130.0055 33722.1 17
139.9899 695803.1 356
144.9925 3698.8 1
152.0622 31231 16
167.0606 23374 11
177.0575 18075 9
195.0553 15384.5 7
195.0677 4305.2 2
196.0634 10734.2 5
202.0779 9867 5
204.0812 5871.3 3
212.0261 18021.2 9
214.0416 7505.4 3
216.0808 14903.1 7
217.0888 17611.6 9
226.0659 3715.1 1
227.0731 23525.2 12
228.0808 26938.6 13
229.0301 3356.8 1
229.0771 4453 2
229.0887 40486 20
230.0369 21952.8 11
238.0419 22104.2 11
240.0581 8702.5 4
242.0839 42095.9 21
243.0918 218131.2 111
244.0996 119380 61
245.0711 4597.6 2
245.0838 13812.5 7
246.0784 3572.2 1
251.0509 3984.7 2
253.0762 114674.4 58
254.0841 220834.9 113
258.0796 3895.3 1
262.0418 19112.2 9
263.0368 4848.9 2
264.0575 43770.2 22
265.0528 5074.3 2
269.0701 3842.9 1
270.079 64430 33
271.0869 1883906.2 965
272.0947 1949352.8 999
278.0604 3867 1
279.0685 33106.6 16
280.0526 6736.4 3
286.0733 3465 1
289.0528 510203.6 261
290.0367 4968.5 2
292.0399 7390.3 3
305.0477 31220.9 16
306.0557 21172.1 10
307.0634 1325130.9 679
328.0168 8991.8 4
343.0406 3647.4 1
//
