ACCESSION: MSBNK-Eawag-EQ00293805
RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-00di-2390000000-5480bda39cde4ed31abe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.42
  51.0229 C4H3+ 1 51.0229 0.44
  76.0182 C5H2N+ 1 76.0182 -0.29
  78.0338 C5H4N+ 1 78.0338 0.03
  84.984 C4H2Cl+ 1 84.984 0.48
  96.0444 C5H6NO+ 1 96.0444 -0.18
  111.9949 C5H3ClN+ 2 111.9949 0.13
  112.0393 C2H9ClN2O+ 1 112.0398 -4.24
  114.0105 C5H5ClN+ 2 114.0105 0.09
  130.0055 C5H5ClNO+ 2 130.0054 0.52
  139.9899 C6H3ClNO+ 2 139.9898 0.88
  140.0497 C10H6N+ 1 140.0495 1.75
  152.062 C12H8+ 1 152.0621 -0.58
  167.0603 C11H7N2+ 1 167.0604 -0.51
  177.0572 C13H7N+ 1 177.0573 -0.53
  189.07 C15H9+ 1 189.0699 0.73
  196.0629 C12H8N2O+ 1 196.0631 -1.17
  202.0784 C16H10+ 1 202.0777 3.6
  203.073 C15H9N+ 1 203.073 0.08
  204.081 C15H10N+ 1 204.0808 1.08
  216.0811 C16H10N+ 1 216.0808 1.28
  217.0896 C16H11N+ 1 217.0886 4.53
  226.0651 C17H8N+ 1 226.0651 -0.26
  227.0731 C17H9N+ 1 227.073 0.5
  228.0817 C17H10N+ 1 228.0808 4
  230.0363 C13H9ClNO+ 2 230.0367 -1.63
  238.0419 C15H9ClN+ 2 238.0418 0.32
  242.0838 C17H10N2+ 1 242.0838 0
  243.0916 C17H11N2+ 1 243.0917 -0.24
  244.0756 C17H10NO+ 2 244.0757 -0.51
  244.0994 C17H12N2+ 1 244.0995 -0.28
  252.0686 C18H8N2+ 1 252.0682 1.73
  253.076 C18H9N2+ 1 253.076 -0.13
  254.0842 C18H10N2+ 1 254.0838 1.21
  262.0415 C17H9ClN+ 1 262.0418 -1.02
  270.0788 C18H10N2O+ 1 270.0788 0.29
  271.0864 C18H11N2O+ 1 271.0866 -0.54
  272.0943 C18H12N2O+ 1 272.0944 -0.36
  289.0524 C18H10ClN2+ 1 289.0527 -1.11
  305.0482 C18H10ClN2O+ 1 305.0476 1.8
  307.0628 C18H12ClN2O+ 1 307.0633 -1.47
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0151 277910.7 14
  51.0229 995228.8 51
  76.0182 1718922.2 88
  78.0338 3765565.2 193
  84.984 259468.7 13
  96.0444 8913771 457
  111.9949 3766193.8 193
  112.0393 5939367 305
  114.0105 740354.8 38
  130.0055 4131565 212
  139.9899 2967797 152
  140.0497 445103.8 22
  152.062 918406.1 47
  167.0603 349653.1 17
  177.0572 636962.8 32
  189.07 249580.4 12
  196.0629 228672.9 11
  202.0784 648766.2 33
  203.073 379908.6 19
  204.081 220216.4 11
  216.0811 1009368.8 51
  217.0896 801504.1 41
  226.0651 322587.8 16
  227.0731 1702405.2 87
  228.0817 1281288.1 65
  230.0363 196395 10
  238.0419 311458.3 15
  242.0838 3167877.5 162
  243.0916 6851342 351
  244.0756 675934.2 34
  244.0994 2283653 117
  252.0686 460106.1 23
  253.076 3765497.5 193
  254.0842 2803446 143
  262.0415 355878.3 18
  270.0788 1445577.9 74
  271.0864 19452778 999
  272.0943 8516709 437
  289.0524 1308756.6 67
  305.0482 304201 15
  307.0628 433075.6 22
//
