ACCESSION: MSBNK-Eawag-EQ00293806
RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-01xy-4390000000-280d3448825be0b0353c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.64
  51.0229 C4H3+ 1 51.0229 0.22
  61.9792 CHClN+ 1 61.9792 -0.42
  66.0338 C4H4N+ 1 66.0338 0.34
  76.0181 C5H2N+ 1 76.0182 -0.49
  78.0338 C5H4N+ 1 78.0338 -0.17
  84.984 C4H2Cl+ 1 84.984 0.12
  96.0444 C5H6NO+ 1 96.0444 -0.26
  111.9949 C5H3ClN+ 2 111.9949 0.13
  112.0393 C2H9ClN2O+ 1 112.0398 -4.44
  113.0025 C5H4ClN+ 2 113.0027 -1.17
  114.0102 C5H5ClN+ 2 114.0105 -2.32
  130.0054 C5H5ClNO+ 2 130.0054 0.05
  139.9899 C6H3ClNO+ 2 139.9898 1.2
  140.0494 C10H6N+ 1 140.0495 -0.87
  144.9924 C2H7Cl2N2O+ 1 144.993 -3.92
  152.062 C12H8+ 1 152.0621 -0.07
  166.0522 C11H6N2+ 1 166.0525 -1.81
  166.065 C12H8N+ 1 166.0651 -0.64
  167.0598 C11H7N2+ 1 167.0604 -3.34
  167.0725 C12H9N+ 1 167.073 -2.81
  168.0683 C11H8N2+ 1 168.0682 0.78
  169.0646 C12H9O+ 2 169.0648 -1.35
  176.0623 C14H8+ 1 176.0621 1.52
  177.0574 C13H7N+ 1 177.0573 0.51
  189.0699 C15H9+ 1 189.0699 0.25
  196.0634 C12H8N2O+ 1 196.0631 1.39
  200.0625 C16H8+ 1 200.0621 2.06
  201.0572 C15H7N+ 1 201.0573 -0.42
  203.0733 C15H9N+ 1 203.073 1.96
  204.0815 C15H10N+ 1 204.0808 3.47
  214.065 C16H8N+ 1 214.0651 -0.75
  215.0733 C16H9N+ 1 215.073 1.62
  216.0814 C16H10N+ 1 216.0808 3.12
  218.0832 C15H10N2+ 1 218.0838 -2.94
  225.058 C17H7N+ 1 225.0573 3.11
  226.0656 C17H8N+ 1 226.0651 2.3
  227.073 C17H9N+ 1 227.073 0.3
  228.0819 C17H10N+ 1 228.0808 4.73
  241.076 C17H9N2+ 1 241.076 -0.28
  242.0837 C17H10N2+ 1 242.0838 -0.63
  243.0916 C17H11N2+ 1 243.0917 -0.3
  244.0755 C17H10NO+ 2 244.0757 -0.95
  244.0996 C17H12N2+ 1 244.0995 0.53
  252.0679 C18H8N2+ 1 252.0682 -1.36
  253.076 C18H9N2+ 1 253.076 -0.01
  254.0851 C18H10N2+ 1 254.0838 4.88
  269.0705 C18H9N2O+ 1 269.0709 -1.48
  270.0786 C18H10N2O+ 1 270.0788 -0.5
  271.0864 C18H11N2O+ 1 271.0866 -0.65
  272.0943 C18H12N2O+ 1 272.0944 -0.36
  305.0481 C18H10ClN2O+ 1 305.0476 1.69
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  50.0151 829010.4 83
  51.0229 1835989 184
  61.9792 264425.8 26
  66.0338 225391.3 22
  76.0181 3905464.8 392
  78.0338 5206948 522
  84.984 379377.9 38
  96.0444 7986590 802
  111.9949 4497984.5 451
  112.0393 3020008 303
  113.0025 218542.7 21
  114.0102 360198.5 36
  130.0054 3500660.8 351
  139.9899 694780.6 69
  140.0494 684460.2 68
  144.9924 111031.5 11
  152.062 1416478.6 142
  166.0522 132423.5 13
  166.065 146065 14
  167.0598 186667.2 18
  167.0725 112472 11
  168.0683 207052.6 20
  169.0646 115407.1 11
  176.0623 122712.8 12
  177.0574 1074278.9 107
  189.0699 736810.2 74
  196.0634 187042.5 18
  200.0625 324441.4 32
  201.0572 194082 19
  203.0733 618487.6 62
  204.0815 434906.3 43
  214.065 405437.7 40
  215.0733 660590.6 66
  216.0814 2022309.8 203
  218.0832 535542.2 53
  225.058 461163.6 46
  226.0656 468111.9 47
  227.073 2213918.2 222
  228.0819 1352503.5 135
  241.076 719318.5 72
  242.0837 5785233 581
  243.0916 7099342.5 713
  244.0755 804342.5 80
  244.0996 948596.6 95
  252.0679 838286.9 84
  253.076 3583998 359
  254.0851 784917.9 78
  269.0705 466604.4 46
  270.0786 1836115 184
  271.0864 9946555 999
  272.0943 1403557.9 140
  305.0481 243143.4 24
//
