ACCESSION: MSBNK-Eawag-EQ00293807
RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2938
CH$NAME: Boscalid
CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H12Cl2N2O
CH$EXACT_MASS: 342.0326684
CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1
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$LINK: CHEMSPIDER 184713
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370
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 9.173 min
MS$FOCUSED_ION: BASE_PEAK 343.0403
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 188620855.64
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-004l-9570000000-04f063d044925465aa2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.19
  51.0229 C4H3+ 1 51.0229 0.22
  52.0182 C3H2N+ 1 52.0182 0.54
  53.0022 C3HO+ 1 53.0022 0.55
  61.9792 CHClN+ 1 61.9792 -0.72
  65.0022 C4HO+ 1 65.0022 -0.48
  66.0338 C4H4N+ 1 66.0338 -0.58
  75.0103 C5HN+ 1 75.0104 -1.16
  75.0229 C6H3+ 1 75.0229 0.13
  76.0181 C5H2N+ 1 76.0182 -0.49
  78.0338 C5H4N+ 1 78.0338 -0.07
  84.984 C4H2Cl+ 1 84.984 0.12
  89.0387 C7H5+ 1 89.0386 1.36
  96.0444 C5H6NO+ 1 96.0444 -0.42
  102.0466 C8H6+ 1 102.0464 2.08
  111.9949 C5H3ClN+ 2 111.9949 0.06
  112.0393 C2H9ClN2O+ 1 112.0398 -4.78
  113.0027 C5H4ClN+ 2 113.0027 0.45
  113.0384 C9H5+ 1 113.0386 -1.19
  114.0337 C8H4N+ 1 114.0338 -1.44
  115.0542 C9H7+ 1 115.0542 0.12
  126.0465 C10H6+ 1 126.0464 0.62
  130.0055 C5H5ClNO+ 2 130.0054 0.29
  139.0542 C11H7+ 1 139.0542 -0.15
  140.0494 C10H6N+ 1 140.0495 -0.32
  150.0466 C12H6+ 1 150.0464 1.51
  151.0542 C12H7+ 1 151.0542 -0.1
  152.062 C12H8+ 1 152.0621 -0.28
  163.0539 C13H7+ 1 163.0542 -2.21
  164.0498 C12H6N+ 1 164.0495 2.21
  164.0621 C13H8+ 1 164.0621 0.42
  165.0696 C13H9+ 1 165.0699 -1.69
  166.0523 C11H6N2+ 1 166.0525 -1.54
  166.0654 C12H8N+ 1 166.0651 1.66
  167.0604 C11H7N2+ 1 167.0604 0.13
  167.0732 C12H9N+ 1 167.073 1.21
  168.0687 C11H8N2+ 1 168.0682 3.05
  169.0648 C12H9O+ 2 169.0648 0.09
  174.0464 C14H6+ 1 174.0464 0.19
  176.0622 C14H8+ 1 176.0621 1.08
  177.0573 C13H7N+ 1 177.0573 -0.18
  179.0605 C12H7N2+ 1 179.0604 0.55
  187.0546 C15H7+ 1 187.0542 1.84
  189.0701 C15H9+ 1 189.0699 0.98
  190.0647 C14H8N+ 1 190.0651 -2.05
  191.0735 C14H9N+ 1 191.073 2.7
  194.0604 C10H11ClN2+ 2 194.0605 -0.77
  198.0469 C16H6+ 1 198.0464 2.73
  200.0623 C16H8+ 1 200.0621 0.99
  203.0737 C15H9N+ 1 203.073 3.62
  204.081 C15H10N+ 1 204.0808 1.15
  214.0651 C16H8N+ 1 214.0651 -0.32
  215.0736 C16H9N+ 1 215.073 3.25
  217.0658 C13H12ClN+ 2 217.0653 2.24
  225.0572 C17H7N+ 1 225.0573 -0.49
  226.066 C17H8N+ 1 226.0651 3.99
  227.0736 C17H9N+ 1 227.073 2.79
  240.0685 C17H8N2+ 1 240.0682 1.42
  241.0759 C17H9N2+ 1 241.076 -0.47
  242.0837 C17H10N2+ 1 242.0838 -0.45
  243.0916 C17H11N2+ 1 243.0917 -0.24
  244.0758 C17H10NO+ 2 244.0757 0.43
  245.0719 C16H9N2O+ 1 245.0709 3.76
  252.0678 C18H8N2+ 1 252.0682 -1.72
  253.0759 C18H9N2+ 1 253.076 -0.31
  269.0701 C18H9N2O+ 1 269.0709 -2.96
  270.0787 C18H10N2O+ 1 270.0788 -0.28
  271.0862 C18H11N2O+ 1 271.0866 -1.33
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  50.0151 2324134.2 236
  51.0229 4768202 485
  52.0182 425034.8 43
  53.0022 131552.7 13
  61.9792 718394.1 73
  65.0022 177014.5 18
  66.0338 280998.8 28
  75.0103 592309.8 60
  75.0229 231381.3 23
  76.0181 9801884 999
  78.0338 7394658 753
  84.984 1115555.9 113
  89.0387 219974.7 22
  96.0444 4960252.5 505
  102.0466 218935.2 22
  111.9949 2542370.2 259
  112.0393 434919.3 44
  113.0027 241208.3 24
  113.0384 465190.9 47
  114.0337 228501.5 23
  115.0542 275177.3 28
  126.0465 233609.2 23
  130.0055 1227771.1 125
  139.0542 364799.2 37
  140.0494 906333.9 92
  150.0466 718016.7 73
  151.0542 143526.7 14
  152.062 1963854.2 200
  163.0539 412847.1 42
  164.0498 130653.4 13
  164.0621 191229.9 19
  165.0696 397246.4 40
  166.0523 161699.6 16
  166.0654 351787.1 35
  167.0604 104117.2 10
  167.0732 177493.3 18
  168.0687 168495.9 17
  169.0648 1053036.5 107
  174.0464 137597.4 14
  176.0622 657225.6 66
  177.0573 1675945 170
  179.0605 240614.9 24
  187.0546 312832.5 31
  189.0701 2273707.8 231
  190.0647 1366315.8 139
  191.0735 247566.6 25
  194.0604 254933.4 25
  198.0469 216386.5 22
  200.0623 1579978.8 161
  203.0737 497657.1 50
  204.081 290725 29
  214.0651 2570182 261
  215.0736 1762213.5 179
  217.0658 286180 29
  225.0572 1515308.8 154
  226.066 659274.4 67
  227.0736 1557310.5 158
  240.0685 618400.9 63
  241.0759 2967889.8 302
  242.0837 6715676 684
  243.0916 1386101.2 141
  244.0758 743184.9 75
  245.0719 236831.4 24
  252.0678 693673.8 70
  253.0759 998845 101
  269.0701 322151.1 32
  270.0787 802876.7 81
  271.0862 560168.6 57
//
