ACCESSION: MSBNK-UFZ-UF406001
RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-05fr-0295000000-e4c54ecf1f42a2c48433
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0338 C5H4N+ 1 78.0338 -0.69
94.0287 C5H4NO+ 1 94.0287 0.03
96.0444 C5H6NO+ 1 96.0444 -0.1
111.9949 C5H3ClN+ 2 111.9949 0.18
112.0393 C2H9ClN2O+ 1 112.0398 -4.06
113.0032 C5H4ClN+ 1 113.0027 4.89
114.0105 C5H5ClN+ 2 114.0105 -0.13
130.0056 C5H5ClNO+ 2 130.0054 1.45
139.9898 C6H3ClNO+ 2 139.9898 0.28
152.0618 C12H8+ 1 152.0621 -1.8
177.0581 C13H7N+ 1 177.0573 4.42
195.0549 C12H7N2O+ 1 195.0553 -2.13
196.0637 C12H8N2O+ 1 196.0631 2.84
202.0772 C16H10+ 1 202.0777 -2.73
229.0887 C17H11N+ 1 229.0886 0.39
230.0365 C13H9ClNO+ 2 230.0367 -1.08
242.0827 C17H10N2+ 1 242.0838 -4.7
243.0919 C17H11N2+ 1 243.0917 0.84
244.1 C17H12N2+ 1 244.0995 2.14
253.0761 C18H9N2+ 1 253.076 0.44
254.0842 C18H10N2+ 1 254.0838 1.21
264.0581 C17H11ClN+ 1 264.0575 2.46
270.0787 C18H10N2O+ 1 270.0788 -0.21
271.0867 C18H11N2O+ 1 271.0866 0.41
272.0945 C18H12N2O+ 1 272.0944 0.23
289.0529 C18H10ClN2+ 1 289.0527 0.7
305.0475 C18H10ClN2O+ 1 305.0476 -0.29
306.0546 C18H11ClN2O+ 1 306.0554 -2.73
307.0634 C18H12ClN2O+ 1 307.0633 0.4
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
78.0338 22635.6 42
94.0287 6339.9 11
96.0444 32521 61
111.9949 19644.2 37
112.0393 7679.5 14
113.0032 1367.1 2
114.0105 34250.3 64
130.0056 2616.2 4
139.9898 151569.8 285
152.0618 2936.2 5
177.0581 1459.3 2
195.0549 3339.8 6
196.0637 1453.3 2
202.0772 1505.8 2
229.0887 4050.6 7
230.0365 3926 7
242.0827 3133.4 5
243.0919 26441 49
244.1 11979.2 22
253.0761 14200.8 26
254.0842 27306.3 51
264.0581 6512 12
270.0787 5978.4 11
271.0867 369781.2 696
272.0945 381900.1 719
289.0529 99928.2 188
305.0475 6246.4 11
306.0546 4152.1 7
307.0634 530059.4 999
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