ACCESSION: MSBNK-Eawag-EQ00293808
RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-0fb9-9530000000-14dbcc19e7881383f686
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.42
  51.0229 C4H3+ 1 51.0229 0.37
  52.0181 C3H2N+ 1 52.0182 -0.64
  53.0022 C3HO+ 1 53.0022 -0.1
  61.9792 CHClN+ 1 61.9792 -0.35
  63.023 C5H3+ 1 63.0229 0.43
  65.0023 C4HO+ 1 65.0022 1.17
  66.0338 C4H4N+ 1 66.0338 -0.47
  74.0151 C6H2+ 1 74.0151 0.21
  75.0103 C5HN+ 1 75.0104 -0.04
  75.0229 C6H3+ 1 75.0229 -0.69
  76.0181 C5H2N+ 1 76.0182 -0.39
  78.0338 C5H4N+ 1 78.0338 -0.26
  84.984 C4H2Cl+ 1 84.984 0.66
  86.0153 C7H2+ 1 86.0151 2.82
  87.0231 C7H3+ 1 87.0229 2.29
  88.0307 C7H4+ 1 88.0308 -0.05
  89.0386 C7H5+ 1 89.0386 -0.1
  95.0491 C6H7O+ 1 95.0491 0.07
  96.0444 C5H6NO+ 1 96.0444 -0.02
  99.0232 C8H3+ 1 99.0229 2.53
  102.0462 C8H6+ 1 102.0464 -1.59
  111.9949 C5H3ClN+ 2 111.9949 0.06
  113.0386 C9H5+ 1 113.0386 0.5
  114.0339 C8H4N+ 1 114.0338 0.63
  115.0542 C9H7+ 1 115.0542 -0.14
  126.0465 C10H6+ 1 126.0464 0.8
  139.0541 C11H7+ 1 139.0542 -0.59
  140.0496 C10H6N+ 1 140.0495 0.77
  149.0388 C12H5+ 1 149.0386 1.7
  150.0465 C12H6+ 1 150.0464 0.39
  151.0422 C11H5N+ 1 151.0417 3.96
  151.0544 C12H7+ 1 151.0542 1.32
  152.0621 C12H8+ 1 152.0621 0.33
  163.0541 C13H7+ 1 163.0542 -0.9
  164.0495 C12H6N+ 1 164.0495 0.35
  166.0529 C11H6N2+ 1 166.0525 1.95
  169.0647 C12H9O+ 2 169.0648 -0.27
  174.0463 C14H6+ 1 174.0464 -0.34
  175.0413 C13H5N+ 1 175.0417 -1.96
  176.0618 C14H8+ 1 176.0621 -1.6
  177.0574 C13H7N+ 1 177.0573 0.51
  179.0606 C12H7N2+ 1 179.0604 1.49
  187.0542 C15H7+ 1 187.0542 -0.28
  189.0567 C14H7N+ 1 189.0573 -3.21
  189.0705 C15H9+ 1 189.0699 3.56
  190.0651 C14H8N+ 1 190.0651 -0.36
  191.0734 C14H9N+ 1 191.073 2.46
  193.0654 C11H12ClN+ 2 193.0653 0.38
  198.0465 C16H6+ 1 198.0464 0.65
  200.0625 C16H8+ 1 200.0621 2.21
  201.057 C15H7N+ 1 201.0573 -1.71
  202.0658 C15H8N+ 1 202.0651 3.23
  213.0574 C16H7N+ 1 213.0573 0.66
  214.0651 C16H8N+ 1 214.0651 -0.11
  217.065 C13H12ClN+ 2 217.0653 -1.06
  218.061 C12H11ClN2+ 2 218.0605 2.2
  225.0575 C17H7N+ 1 225.0573 0.73
  239.0613 C16H12Cl+ 2 239.0622 -3.95
  240.0681 C17H8N2+ 1 240.0682 -0.49
  241.0759 C17H9N2+ 1 241.076 -0.66
  242.0833 C17H10N2+ 1 242.0838 -2.08
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  50.0151 4098263.5 432
  51.0229 5979839 630
  52.0181 659752.1 69
  53.0022 95769.8 10
  61.9792 914091.2 96
  63.023 444155 46
  65.0023 428082.9 45
  66.0338 157162.3 16
  74.0151 268887.4 28
  75.0103 1486447.8 156
  75.0229 387906.8 40
  76.0181 9473968 999
  78.0338 4175188.8 440
  84.984 1463080 154
  86.0153 105663.2 11
  87.0231 181456.4 19
  88.0307 201494.6 21
  89.0386 370797.4 39
  95.0491 136174.6 14
  96.0444 1902589 200
  99.0232 171281.5 18
  102.0462 529131.2 55
  111.9949 634686.4 66
  113.0386 659460.2 69
  114.0339 294715.1 31
  115.0542 358896.5 37
  126.0465 751341.5 79
  139.0541 869344.9 91
  140.0496 876848.3 92
  149.0388 157374.4 16
  150.0465 2200931 232
  151.0422 138155.1 14
  151.0544 166379.3 17
  152.0621 883938.9 93
  163.0541 1151211.8 121
  164.0495 427188.8 45
  166.0529 108149.2 11
  169.0647 1103142.5 116
  174.0463 510486.2 53
  175.0413 288270 30
  176.0618 489875.9 51
  177.0574 1061931.6 111
  179.0606 229728.9 24
  187.0542 1308673.4 137
  189.0567 139373.1 14
  189.0705 1093676.9 115
  190.0651 1047564.5 110
  191.0734 117590.9 12
  193.0654 195484.4 20
  198.0465 614697.9 64
  200.0625 1172495.4 123
  201.057 604440.8 63
  202.0658 395398.5 41
  213.0574 208305.7 21
  214.0651 4088035.8 431
  217.065 256191 27
  218.061 138361.2 14
  225.0575 1417233.8 149
  239.0613 178640.4 18
  240.0681 922809.4 97
  241.0759 1530627.6 161
  242.0833 1068552 112
//
