ACCESSION: MSBNK-UFZ-UF406002
RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4060
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$EXACT_MASS: 342.0327
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.426 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 334.1046
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00di-1290000000-acd21436aa86aa091594
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0337 C5H4N+ 1 78.0338 -0.99
94.0288 C5H4NO+ 2 94.0287 0.6
96.0443 C5H6NO+ 1 96.0444 -0.49
111.9948 C5H3ClN+ 2 111.9949 -0.36
112.0393 C2H9ClN2O+ 1 112.0398 -4.67
113.0028 C5H4ClN+ 1 113.0027 1.1
114.0105 C5H5ClN+ 2 114.0105 0
130.0053 C5H5ClNO+ 2 130.0054 -0.78
139.9898 C6H3ClNO+ 2 139.9898 0.39
152.0621 C12H8+ 1 152.0621 0.41
177.0574 C13H7N+ 1 177.0573 0.45
195.0549 C12H7N2O+ 1 195.0553 -1.97
196.0631 C12H8N2O+ 1 196.0631 -0.04
202.0781 C16H10+ 1 202.0777 1.8
229.0886 C17H11N+ 1 229.0886 0.19
230.0368 C13H9ClNO+ 2 230.0367 0.51
242.084 C17H10N2+ 1 242.0838 0.66
243.0918 C17H11N2+ 1 243.0917 0.34
244.0997 C17H12N2+ 1 244.0995 0.7
253.0761 C18H9N2+ 1 253.076 0.32
254.0839 C18H10N2+ 1 254.0838 0.31
264.0583 C17H11ClN+ 1 264.0575 3.03
270.0787 C18H10N2O+ 1 270.0788 -0.09
271.0866 C18H11N2O+ 1 271.0866 0.07
272.0945 C18H12N2O+ 1 272.0944 0.23
289.0529 C18H10ClN2+ 1 289.0527 0.7
305.0481 C18H10ClN2O+ 1 305.0476 1.61
306.0566 C18H11ClN2O+ 1 306.0554 3.65
307.0635 C18H12ClN2O+ 1 307.0633 0.9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
78.0337 88922.7 198
94.0288 17528.6 39
96.0443 90178.1 201
111.9948 91145.1 203
112.0393 15826.3 35
113.0028 9224.5 20
114.0105 24481.3 54
130.0053 36190.7 80
139.9898 56115.4 125
152.0621 28844.8 64
177.0574 20920.8 46
195.0549 4152.3 9
196.0631 6948 15
202.0781 10616.7 23
229.0886 15504.2 34
230.0368 4608.8 10
242.084 72272.4 161
243.0918 163350.5 365
244.0997 60812 135
253.0761 89383.9 199
254.0839 65131.7 145
264.0583 5316.1 11
270.0787 32126.5 71
271.0866 446865.7 999
272.0945 193801.5 433
289.0529 39365.4 88
305.0481 9580.7 21
306.0566 5036.2 11
307.0635 16797.1 37
//
