ACCESSION: MSBNK-LCSB-LU108704
RECORD_TITLE: Fenarimol; LC-ESI-QFT; MS2; CE: 60; 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 1087
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9386
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9383
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fenarimol
CH$NAME: (2-chlorophenyl)-(4-chlorophenyl)-pyrimidin-5-ylmethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H12Cl2N2O
CH$EXACT_MASS: 330.0327
CH$SMILES: OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl
CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H
CH$LINK: CAS
60168-88-9
CH$LINK: CHEBI
83686
CH$LINK: KEGG
C11226
CH$LINK: PUBCHEM
CID:43226
CH$LINK: INCHIKEY
NHOWDZOIZKMVAI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
39394
AC$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 60
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$CHROMATOGRAPHY: RETENTION_TIME 18.059 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 331.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5151512.875
MS$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$SPLASH: splash10-0019-6690000000-909a7c4ba06b9e0ef63a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.6
54.0339 C3H4N+ 1 54.0338 0.72
81.0447 C4H5N2+ 1 81.0447 0.23
86.9996 C4H4Cl+ 1 86.9996 -0.34
97.0647 C6H9O+ 2 97.0648 -0.69
109.0648 C7H9O+ 2 109.0648 0.2
111.0439 C3H10ClNO+ 2 111.0445 -5.41
125.0153 C7H6Cl+ 2 125.0153 0.15
128.0494 C9H6N+ 1 128.0495 -0.72
129.0101 C6H6ClO+ 3 129.0102 -0.36
129.0573 C9H7N+ 1 129.0573 0.37
130.0652 C9H8N+ 1 130.0651 0.62
137.0154 C8H6Cl+ 2 137.0153 1.19
138.0104 C7H5ClN+ 2 138.0105 -0.54
138.9946 C7H4ClO+ 2 138.9945 0.29
140.0262 C7H7ClN+ 2 140.0262 0.6
146.0601 C9H8NO+ 2 146.06 0.71
149.0152 C9H6Cl+ 2 149.0153 -0.61
155.0604 C10H7N2+ 2 155.0604 0.32
156.0445 C10H6NO+ 2 156.0444 0.67
156.0682 C10H8N2+ 2 156.0682 -0.15
157.0761 C10H9N2+ 1 157.076 0.36
158.0602 C10H8NO+ 2 158.06 0.71
164.0261 C9H7ClN+ 2 164.0262 -0.25
165.0101 C9H6ClO+ 3 165.0102 -0.38
165.0701 C13H9+ 1 165.0699 1.19
176.0621 C14H8+ 1 176.0621 0.16
177.0702 C14H9+ 1 177.0699 1.56
178.0778 C14H10+ 1 178.0777 0.8
180.0205 C9H7ClNO+ 2 180.0211 -3.23
183.0552 C11H7N2O+ 2 183.0553 -0.39
184.0632 C11H8N2O+ 2 184.0631 0.63
185.0708 C11H9N2O+ 1 185.0709 -0.83
189.0699 C15H9+ 1 189.0699 0.23
190.0777 C15H10+ 1 190.0777 0.01
191.086 C15H11+ 1 191.0855 2.27
192.0213 C10H7ClNO+ 2 192.0211 1.03
192.0448 C10H9ClN2+ 2 192.0449 -0.43
199.031 C13H8Cl+ 2 199.0309 0.26
200.0389 C13H9Cl+ 2 200.0387 0.82
203.0729 C15H9N+ 1 203.073 -0.34
204.0809 C15H10N+ 1 204.0808 0.74
205.065 C15H9O+ 2 205.0648 0.94
205.0767 C14H9N2+ 1 205.076 3.38
205.0788 C14H9N2+ 1 205.076 13.57
205.0886 C15H11N+ 1 205.0886 -0.21
206.0726 C15H10O+ 2 206.0726 0.07
206.0966 C15H12N+ 1 206.0964 1.01
212.039 C14H9Cl+ 2 212.0387 1.14
214.0653 C16H8N+ 1 214.0651 0.95
215.0732 C16H9N+ 1 215.073 1.12
216.0809 C16H10N+ 1 216.0808 0.5
217.0648 C16H9O+ 2 217.0648 -0.08
219.032 C11H8ClN2O+ 2 219.032 0.17
220.0399 C11H9ClN2O+ 1 220.0398 0.68
223.031 C15H8Cl+ 2 223.0309 0.4
224.0388 C15H9Cl+ 2 224.0387 0.42
225.0467 C15H10Cl+ 2 225.0466 0.72
226.0545 C15H11Cl+ 2 226.0544 0.68
231.0915 C16H11N2+ 1 231.0917 -0.6
232.0758 C16H10NO+ 2 232.0757 0.63
232.0991 C16H12N2+ 1 232.0995 -1.76
232.9922 C13H7Cl2+ 2 232.9919 1.18
233.0836 C16H11NO+ 1 233.0835 0.2
234.0903 C16H12NO+ 1 234.0913 -4.34
235.0075 C13H9Cl2+ 3 235.0076 -0.34
238.0419 C15H9ClN+ 1 238.0418 0.23
239.0493 C15H10ClN+ 1 239.0496 -1.28
240.0575 C15H11ClN+ 1 240.0575 0.02
241.0417 C15H10ClO+ 3 241.0415 0.83
241.065 C15H12ClN+ 1 241.0653 -1.09
242.084 C17H10N2+ 1 242.0838 0.62
243.0918 C17H11N2+ 1 243.0917 0.58
250.0418 C16H9ClN+ 1 250.0418 0.18
251.0026 C13H9Cl2O+ 2 251.0025 0.43
251.0259 C16H8ClO+ 3 251.0258 0.22
251.0497 C16H10ClN+ 1 251.0496 0.26
252.0337 C16H9ClO+ 3 252.0336 0.24
259.0077 C15H9Cl2+ 2 259.0076 0.42
266.0368 C16H9ClNO+ 2 266.0367 0.39
267.0686 C16H12ClN2+ 1 267.0684 0.9
268.0524 C16H11ClNO+ 1 268.0524 0.09
276.0336 C15H12Cl2N+ 1 276.0341 -2.1
277.0528 C17H10ClN2+ 1 277.0527 0.49
278.0606 C17H11ClN2+ 1 278.0605 0.13
279.0686 C17H12ClN2+ 1 279.0684 0.85
286.0193 C16H10Cl2N+ 1 286.0185 2.82
331.0392 C17H13Cl2N2O+ 1 331.0399 -2.3
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
52.0182 4852.3 3
54.0339 221543.6 170
81.0447 1297526.9 999
86.9996 4487.1 3
97.0647 8229.9 6
109.0648 5389.6 4
111.0439 4416.3 3
125.0153 6367.9 4
128.0494 6300.7 4
129.0101 10365.5 7
129.0573 2321.1 1
130.0652 10992.2 8
137.0154 7543.8 5
138.0104 5231.5 4
138.9946 921009.4 709
140.0262 14587.2 11
146.0601 7006.8 5
149.0152 20395.8 15
155.0604 6269.6 4
156.0445 2631.2 2
156.0682 27515.8 21
157.0761 29355.4 22
158.0602 10631.1 8
164.0261 20661.6 15
165.0101 4670.3 3
165.0701 17279.5 13
176.0621 3621.9 2
177.0702 4445.6 3
178.0778 24165.6 18
180.0205 3346 2
183.0552 12184.2 9
184.0632 10360.2 7
185.0708 8789.4 6
189.0699 376592.3 289
190.0777 3986.8 3
191.086 4256.2 3
192.0213 12385.3 9
192.0448 6130.4 4
199.031 22050.4 16
200.0389 12928.5 9
203.0729 9924.8 7
204.0809 109922.7 84
205.065 39061.6 30
205.0767 2792.3 2
205.0788 3256.8 2
205.0886 30388.2 23
206.0726 11963.1 9
206.0966 5961.4 4
212.039 8486.5 6
214.0653 3846.1 2
215.0732 4498.8 3
216.0809 27556.6 21
217.0648 22902 17
219.032 12751.2 9
220.0399 4547.3 3
223.031 167791 129
224.0388 39298.8 30
225.0467 6113.9 4
226.0545 3355.4 2
231.0915 6302.3 4
232.0758 42262.7 32
232.0991 4453.3 3
232.9922 29924.2 23
233.0836 126470.6 97
234.0903 2995.2 2
235.0075 9818.8 7
238.0419 101709.2 78
239.0493 4503.8 3
240.0575 85573.7 65
241.0417 70383.5 54
241.065 9336.7 7
242.084 16353.8 12
243.0918 24066.3 18
250.0418 41535.2 31
251.0026 43970.3 33
251.0259 5773.5 4
251.0497 66032.4 50
252.0337 166423.7 128
259.0077 227866 175
266.0368 42899.7 33
267.0686 25967.4 19
268.0524 351684 270
276.0336 4582.9 3
277.0528 15314.3 11
278.0606 47230.2 36
279.0686 9190.5 7
286.0193 3529 2
331.0392 2866.4 2
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