ACCESSION: MSBNK-Eawag-EQ00293809
RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0ufr-9310000000-27b53336315cfdc425cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.64
  51.0229 C4H3+ 1 51.0229 0.44
  52.0182 C3H2N+ 1 52.0182 0.76
  53.0022 C3HO+ 1 53.0022 1.05
  60.984 C2H2Cl+ 1 60.984 0.15
  61.9792 CHClN+ 1 61.9792 0.51
  62.015 C5H2+ 1 62.0151 -1.55
  63.0229 C5H3+ 1 63.0229 0.19
  65.0022 C4HO+ 1 65.0022 -0.13
  66.0101 C4H2O+ 1 66.01 0.65
  74.0151 C6H2+ 1 74.0151 0
  75.0103 C5HN+ 1 75.0104 -0.35
  75.0228 C6H3+ 1 75.0229 -1.91
  76.0182 C5H2N+ 1 76.0182 -0.09
  78.0338 C5H4N+ 1 78.0338 -0.07
  84.984 C4H2Cl+ 1 84.984 0.03
  86.0152 C7H2+ 1 86.0151 0.6
  87.0231 C7H3+ 1 87.0229 2.29
  88.0182 C6H2N+ 1 88.0182 0.85
  88.0308 C7H4+ 1 88.0308 0.9
  89.0386 C7H5+ 1 89.0386 -0.1
  95.0493 C6H7O+ 2 95.0491 1.51
  96.0444 C5H6NO+ 2 96.0444 0.46
  99.023 C8H3+ 1 99.0229 0.37
  102.0463 C8H6+ 1 102.0464 -0.69
  113.0386 C9H5+ 1 113.0386 -0.18
  115.0542 C9H7+ 1 115.0542 0.19
  123.0231 C10H3+ 1 123.0229 1.15
  125.0388 C10H5+ 1 125.0386 1.87
  126.0465 C10H6+ 1 126.0464 0.98
  139.0543 C11H7+ 1 139.0542 0.73
  140.0496 C10H6N+ 1 140.0495 1.09
  149.0389 C12H5+ 1 149.0386 2.21
  150.0465 C12H6+ 1 150.0464 0.39
  151.0416 C11H5N+ 1 151.0417 -0.28
  162.0467 C13H6+ 1 162.0464 1.81
  163.0542 C13H7+ 1 163.0542 0.03
  164.0622 C13H8+ 1 164.0621 1.17
  169.065 C12H9O+ 2 169.0648 1.17
  174.0465 C14H6+ 1 174.0464 0.54
  175.0415 C13H5N+ 1 175.0417 -0.74
  176.0624 C14H8+ 1 176.0621 1.78
  177.0571 C13H7N+ 1 177.0573 -1.3
  187.0543 C15H7+ 1 187.0542 0.37
  188.0622 C15H8+ 1 188.0621 0.96
  190.0656 C14H8N+ 1 190.0651 2.53
  193.0659 C11H12ClN+ 1 193.0653 3.38
  194.0607 C10H11ClN2+ 2 194.0605 0.65
  198.0467 C16H6+ 1 198.0464 1.57
  200.0622 C16H8+ 1 200.0621 0.69
  201.0572 C15H7N+ 1 201.0573 -0.34
  212.0495 C16H6N+ 1 212.0495 0.28
  214.0655 C16H8N+ 1 214.0651 1.82
  225.057 C17H7N+ 1 225.0573 -1.5
  240.0681 C17H8N2+ 1 240.0682 -0.23
  241.0764 C17H9N2+ 1 241.076 1.43
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  50.0151 6879568.5 878
  51.0229 7716456 984
  52.0182 1114306.2 142
  53.0022 295726.2 37
  60.984 192665.6 24
  61.9792 883323.6 112
  62.015 309318.3 39
  63.0229 1096588.2 139
  65.0022 804913.5 102
  66.0101 231597.3 29
  74.0151 999067.9 127
  75.0103 2870288 366
  75.0228 730881.9 93
  76.0182 7826749 999
  78.0338 2066166.8 263
  84.984 1153300.9 147
  86.0152 250819.7 32
  87.0231 530659.2 67
  88.0182 241122 30
  88.0308 237208.4 30
  89.0386 786626.2 100
  95.0493 426037.2 54
  96.0444 639443.4 81
  99.023 537791.9 68
  102.0463 463552.4 59
  113.0386 869817.1 111
  115.0542 458756.3 58
  123.0231 295835.3 37
  125.0388 195138 24
  126.0465 844525.1 107
  139.0543 1026628.5 131
  140.0496 794069.2 101
  149.0389 307902.4 39
  150.0465 2826958.5 360
  151.0416 185420.5 23
  162.0467 293250.8 37
  163.0542 1581270.8 201
  164.0622 85205 10
  169.065 814116.7 103
  174.0465 691793.8 88
  175.0415 588030.1 75
  176.0624 278200.9 35
  177.0571 313584.5 40
  187.0543 2393790 305
  188.0622 108857.6 13
  190.0656 229536.6 29
  193.0659 182743.8 23
  194.0607 190293.7 24
  198.0467 940922.2 120
  200.0622 508491.5 64
  201.0572 228532.9 29
  212.0495 937431.8 119
  214.0655 2162847.5 276
  225.057 566942.6 72
  240.0681 603579.4 77
  241.0764 196131.1 25
//
