ACCESSION: MSBNK-Athens_Univ-AU232605
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2326
CH$NAME: Boscalid
CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H12Cl2N2O
CH$EXACT_MASS: 342.0326684
CH$SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl
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
54494-12-1
CH$LINK: CHEBI
81822
CH$LINK: KEGG
C18547
CH$LINK: PUBCHEM
CID:213013
CH$LINK: INCHIKEY
WYEMLYFITZORAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
184713
CH$LINK: COMPTOX
DTXSID6034392
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.447 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 333.181
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0190000000-6276503a63a20925858d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.9949 C5H3ClN+ 2 111.9949 0.64
113.9917 C5H3[37]ClN+ 1 113.9925 -6.95
114.0083 C8H2O+ 2 114.01 -14.9
130.0047 C2H8Cl2N2+ 2 130.0059 -9.58
132.0006 C2H8Cl[37]ClN2+ 1 132.0035 -22.04
139.9887 C6H3ClNO+ 2 139.9898 -7.82
140.049 C10H6N+ 1 140.0495 -3.52
140.9916 C5[13]CH3ClNO+ 1 140.9937 -14.95
141.9859 C6H3[37]ClNO+ 1 141.9874 -10.61
152.0607 C12H8+ 1 152.0621 -9.01
153.0641 C11[13]CH8+ 1 153.066 -11.88
166.0529 C11H6N2+ 2 166.0525 1.97
167.0601 C11H7N2+ 2 167.0604 -1.68
168.065 C11H8N2+ 1 168.0682 -18.89
177.0558 C13H7N+ 1 177.0573 -8.33
178.0595 C12[13]CH7N+ 1 178.0612 -9.81
189.0676 C15H9+ 1 189.0699 -12.1
190.0643 C14H8N+ 1 190.0651 -4.17
195.0533 C12H7N2O+ 2 195.0553 -10.2
196.0625 C12H8N2O+ 2 196.0631 -3.2
202.0759 C16H10+ 1 202.0777 -8.71
203.0725 C15H9N+ 1 203.073 -2.29
204.0797 C15H10N+ 1 204.0808 -5.36
214.0661 C16H8N+ 1 214.0651 4.32
215.0724 C16H9N+ 1 215.073 -2.45
216.0798 C16H10N+ 1 216.0808 -4.47
217.0871 C16H11N+ 1 217.0886 -6.97
218.0867 C15H10N2+ 1 218.0838 13.19
226.0646 C17H8N+ 1 226.0651 -2.29
227.072 C17H9N+ 1 227.073 -4.26
228.0792 C17H10N+ 1 228.0808 -6.96
229.0867 C17H11N+ 1 229.0886 -8.15
230.036 C13H9ClNO+ 2 230.0367 -3.07
230.091 C16[13]CH11N+ 1 230.0925 -6.44
238.0399 C18H6O+ 2 238.0413 -6.02
240.055 C18H8O+ 2 240.057 -8.33
241.0748 C17H9N2+ 1 241.076 -4.93
242.0825 C17H10N2+ 1 242.0838 -5.45
243.0908 C17H11N2+ 1 243.0917 -3.75
244.0739 C14H13ClN2+ 2 244.0762 -9.4
244.0975 C17H12N2+ 1 244.0995 -8.02
245.081 C17H11NO+ 1 245.0835 -10.45
245.102 C16[13]CH12N2+ 1 245.1034 -5.73
246.0786 C14H13[37]ClN2+ 1 246.0738 19.53
252.0658 C18H8N2+ 2 252.0682 -9.37
253.0757 C18H9N2+ 1 253.076 -1.35
254.0823 C18H10N2+ 1 254.0838 -6.03
255.0866 C17[13]CH10N2+ 1 255.0878 -4.45
257.0703 C17H9N2O+ 1 257.0709 -2.56
262.0407 C17H9ClN+ 1 262.0418 -4.34
263.039 C15H13Cl2+ 2 263.0389 0.62
264.0564 C17H11ClN+ 1 264.0575 -3.91
265.0579 C16H10ClN2+ 1 265.0527 19.56
266.0527 C17H11[37]ClN+ 1 266.0551 -8.92
269.0703 C18H9N2O+ 1 269.0709 -2.32
270.0782 C18H10N2O+ 1 270.0788 -2.02
271.0862 C18H11N2O+ 1 271.0866 -1.48
272.0933 C18H12N2O+ 1 272.0944 -4.18
273.0967 C17[13]CH12N2O+ 1 273.0983 -5.83
274.0972 C16[13]C2H12N2O+ 1 274.1017 -16.29
278.0629 C17H11ClN2+ 1 278.0605 8.39
279.066 C17H12ClN2+ 1 279.0684 -8.43
289.0523 C18H10ClN2+ 1 289.0527 -1.52
290.055 C17[13]CH10ClN2+ 1 290.0566 -5.65
291.0491 C18H10[37]ClN2+ 1 291.0503 -4.04
292.0512 C18H11ClNO+ 1 292.0524 -4.03
305.0467 C18H10ClN2O+ 1 305.0476 -2.94
306.0557 C18H11ClN2O+ 1 306.0554 0.92
307.0628 C18H12ClN2O+ 1 307.0633 -1.62
308.0656 C17[13]CH12ClN2O+ 1 308.0672 -5.17
309.0595 C18H12[37]ClN2O+ 1 309.0609 -4.4
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
111.9949 2892 21
113.9917 1420 10
114.0083 1128 8
130.0047 1384 10
132.0006 784 5
139.9887 21180 159
140.049 1716 12
140.9916 1204 9
141.9859 3836 28
152.0607 7432 56
153.0641 756 5
166.0529 792 5
167.0601 2416 18
168.065 944 7
177.0558 4168 31
178.0595 724 5
189.0676 1480 11
190.0643 840 6
195.0533 1360 10
196.0625 2228 16
202.0759 2840 21
203.0725 1648 12
204.0797 2372 17
214.0661 668 5
215.0724 1616 12
216.0798 5104 38
217.0871 5728 43
218.0867 1576 11
226.0646 2516 18
227.072 8340 62
228.0792 8440 63
229.0867 5820 43
230.036 1680 12
230.091 1116 8
238.0399 2128 16
240.055 952 7
241.0748 952 7
242.0825 14300 107
243.0908 34748 261
244.0739 2400 18
244.0975 19100 143
245.081 2532 19
245.102 2900 21
246.0786 1148 8
252.0658 2364 17
253.0757 19572 147
254.0823 22364 168
255.0866 4220 31
257.0703 700 5
262.0407 2284 17
263.039 748 5
264.0564 2368 17
265.0579 692 5
266.0527 772 5
269.0703 1548 11
270.0782 8592 64
271.0862 132552 999
272.0933 112012 844
273.0967 16544 124
274.0972 1288 9
278.0629 1028 7
279.066 1376 10
289.0523 14108 106
290.055 2780 20
291.0491 3740 28
292.0512 796 5
305.0467 2104 15
306.0557 2072 15
307.0628 13268 99
308.0656 2708 20
309.0595 3388 25
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