ACCESSION: MSBNK-Athens_Univ-AU232604
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2326

CH$NAME: Boscalid
CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₂Cl₂N₂O
CH$EXACT_MASS: 342.0326684
CH$SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl
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$LINK: CHEMSPIDER 184713
CH$LINK: COMPTOX DTXSID6034392

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.456 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 333.1806
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0192000000-5c5a1143d808c732769a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.9942 C8O+ 2 111.9944 -1.93
  130.0039 C5H5ClNO+ 2 130.0054 -11.51
  139.9884 C6H3ClNO+ 2 139.9898 -9.92
  140.9915 C5[13]CH3ClNO+ 1 140.9937 -15.72
  141.9856 C6H3[37]ClNO+ 1 141.9874 -12.36
  152.0607 C12H8+ 1 152.0621 -9.01
  167.0583 C11H7N2+ 2 167.0604 -12.58
  177.0554 C13H7N+ 1 177.0573 -10.46
  195.0537 C12H7N2O+ 2 195.0553 -8.14
  196.0621 C12H8N2O+ 2 196.0631 -5.4
  202.0761 C16H10+ 1 202.0777 -7.96
  214.0416 C13H9ClN+ 2 214.0418 -1.07
  216.0793 C16H10N+ 1 216.0808 -6.78
  217.0879 C16H11N+ 1 217.0886 -3.03
  227.0719 C17H9N+ 1 227.073 -4.72
  228.0787 C17H10N+ 1 228.0808 -9.05
  229.0868 C17H11N+ 1 229.0886 -7.82
  230.0351 C13H9ClNO+ 2 230.0367 -6.92
  238.0424 C15H9ClN+ 2 238.0418 2.55
  242.0827 C17H10N2+ 1 242.0838 -4.78
  243.0901 C17H11N2+ 1 243.0917 -6.37
  244.0752 C17H10NO+ 2 244.0757 -1.96
  244.0975 C17H12N2+ 1 244.0995 -8.37
  245.0794 C17H11NO+ 1 245.0835 -16.82
  245.1 C16[13]CH12N2+ 1 245.1034 -13.72
  253.0745 C18H9N2+ 1 253.076 -5.93
  254.0824 C18H10N2+ 1 254.0838 -5.6
  255.0873 C17[13]CH10N2+ 1 255.0878 -1.78
  262.042 C17H9ClN+ 1 262.0418 0.78
  264.0555 C17H11ClN+ 1 264.0575 -7.58
  266.0516 C17H11[37]ClN+ 1 266.0551 -13.03
  270.0782 C18H10N2O+ 1 270.0788 -2.08
  271.0859 C18H11N2O+ 1 271.0866 -2.69
  272.0931 C18H12N2O+ 1 272.0944 -4.82
  273.0965 C17[13]CH12N2O+ 1 273.0983 -6.6
  274.098 C16[13]C2H12N2O+ 1 274.1017 -13.33
  279.0664 C17H12ClN2+ 1 279.0684 -7.01
  280.0533 C17H11ClNO+ 1 280.0524 3.38
  289.0521 C18H10ClN2+ 1 289.0527 -2.21
  290.0541 C17[13]CH10ClN2+ 1 290.0566 -8.54
  291.0481 C18H10[37]ClN2+ 1 291.0503 -7.52
  292.0488 C18H11ClNO+ 1 292.0524 -12.36
  305.0481 C18H10ClN2O+ 1 305.0476 1.54
  306.0538 C18H11ClN2O+ 1 306.0554 -5.28
  307.0628 C18H12ClN2O+ 1 307.0633 -1.52
  308.0658 C17[13]CH12ClN2O+ 1 308.0672 -4.61
  309.0605 C18H12[37]ClN2O+ 1 309.0609 -1.21
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  111.9942 3336 19
  130.0039 1352 7
  139.9884 51640 300
  140.9915 2492 14
  141.9856 9832 57
  152.0607 2560 14
  167.0583 1580 9
  177.0554 1400 8
  195.0537 1764 10
  196.0621 1208 7
  202.0761 992 5
  214.0416 888 5
  216.0793 1396 8
  217.0879 1724 10
  227.0719 1712 9
  228.0787 2736 15
  229.0868 2544 14
  230.0351 2088 12
  238.0424 1312 7
  242.0827 4000 23
  243.0901 18056 105
  244.0752 1024 5
  244.0975 9508 55
  245.0794 1020 5
  245.1 1304 7
  253.0745 7564 44
  254.0824 16480 96
  255.0873 2700 15
  262.042 884 5
  264.0555 2184 12
  266.0516 1060 6
  270.0782 4316 25
  271.0859 133480 777
  272.0931 171424 999
  273.0965 25140 146
  274.098 1672 9
  279.0664 2120 12
  280.0533 864 5
  289.0521 24380 142
  290.0541 5148 30
  291.0481 6628 38
  292.0488 1416 8
  305.0481 1640 9
  306.0538 1652 9
  307.0628 93860 546
  308.0658 16952 98
  309.0605 22808 132
//