ACCESSION: MSBNK-LCSB-LU081105
RECORD_TITLE: Forchlorfenuron; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 811
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8765
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8763
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Forchlorfenuron
CH$NAME: 1-(2-chloropyridin-4-yl)-3-phenylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H10ClN3O
CH$EXACT_MASS: 247.0512
CH$SMILES: ClC1=NC=CC(NC(=O)NC2=CC=CC=C2)=C1
CH$IUPAC: InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
CH$LINK: CAS
68157-60-8
CH$LINK: CHEBI
81861
CH$LINK: KEGG
C18604
CH$LINK: PUBCHEM
CID:93379
CH$LINK: INCHIKEY
GPXLRLUVLMHHIK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
84301
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.717 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 248.0585
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24943098.875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-03fr-0900000000-44b46a9630171131da37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 2 53.0022 1.13
53.0386 C4H5+ 1 53.0386 0.04
56.0495 C3H6N+ 1 56.0495 0.24
66.0338 C4H4N+ 1 66.0338 -0.59
68.0494 C4H6N+ 1 68.0495 -1.02
76.018 C5H2N+ 1 76.0182 -1.65
82.0287 C4H4NO+ 2 82.0287 -0.24
84.0444 C4H6NO+ 2 84.0444 -0.4
92.0494 C6H6N+ 1 92.0495 -0.32
93.0447 C5H5N2+ 1 93.0447 0.23
94.0525 C5H6N2+ 1 94.0525 -0.48
94.0651 C6H8N+ 1 94.0651 -0.19
95.0491 C6H7O+ 3 95.0491 -0.18
98.0601 C5H8NO+ 2 98.06 0.57
105.0448 C6H5N2+ 1 105.0447 0.76
111.0553 C5H7N2O+ 2 111.0553 -0.28
112.0392 C2H9ClN2O+ 1 112.0398 -4.88
113.0594 C4H7N3O+ 1 113.0584 9.27
119.024 C6H3N2O+ 2 119.024 0.33
120.0444 C7H6NO+ 2 120.0444 0.46
125.0709 C6H9N2O+ 1 125.0709 -0.2
129.0213 C5H6ClN2+ 2 129.0214 -0.49
130.0053 C5H5ClNO+ 2 130.0054 -0.65
137.0345 C3H8ClN3O+ 1 137.035 -3.67
151.0501 C4H10ClN3O+ 1 151.0507 -3.83
155.0006 C6H4ClN2O+ 1 155.0007 -0.25
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0023 31539.5 3
53.0386 17423.1 1
56.0495 285514.3 29
66.0338 240255.7 24
68.0494 20875.7 2
76.018 11669.6 1
82.0287 61805.7 6
84.0444 23677 2
92.0494 91897.9 9
93.0447 1033815.2 106
94.0525 10439.7 1
94.0651 167691.8 17
95.0491 53840.1 5
98.0601 42070.4 4
105.0448 25278.8 2
111.0553 9692385 999
112.0392 25102.7 2
113.0594 21862 2
119.024 98616.9 10
120.0444 38641.8 3
125.0709 177292.4 18
129.0213 8129640 837
130.0053 74805.5 7
137.0345 952474.3 98
151.0501 12905.6 1
155.0006 903305.2 93
//
