ACCESSION: MSBNK-LCSB-LU108702
RECORD_TITLE: Fenarimol; LC-ESI-QFT; MS2; CE: 30; 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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9464
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9462
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 30
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$CHROMATOGRAPHY: RETENTION_TIME 18.058 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 331.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19011577.5
MS$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$SPLASH: splash10-001i-1459000000-a6f7af534c3b7626a8c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 1.36
71.037 ClH8N2+ 2 71.0371 -1.35
81.0447 C4H5N2+ 1 81.0447 0.01
97.0648 C6H9O+ 2 97.0648 0.16
109.0647 C7H9O+ 2 109.0648 -1.2
122.0482 C6H6N2O+ 2 122.0475 5.7
123.0241 C10H3+ 1 123.0229 9.15
124.0275 CH12Cl2NO+ 1 124.029 -12.75
138.9945 C7H4ClO+ 2 138.9945 -0.17
141.0102 C7H6ClO+ 3 141.0102 0.2
149.0153 C9H6Cl+ 2 149.0153 0.36
155.0606 C10H7N2+ 2 155.0604 1.63
156.0682 C10H8N2+ 2 156.0682 0.07
157.0757 C10H9N2+ 1 157.076 -1.85
183.0554 C11H7N2O+ 2 183.0553 0.46
184.0631 C11H8N2O+ 2 184.0631 -0.19
189.0705 C15H9+ 1 189.0699 3.54
191.0371 C10H8ClN2+ 3 191.0371 0.34
192.0211 C10H7ClNO+ 2 192.0211 0.39
192.0449 C10H9ClN2+ 2 192.0449 0.37
210.0315 C7H12Cl2N2O+ 2 210.0321 -2.94
219.0319 C11H8ClN2O+ 2 219.032 -0.41
225.0466 C15H10Cl+ 2 225.0466 0.42
232.0762 C13H13ClN2+ 2 232.0762 0.26
233.0837 C16H11NO+ 1 233.0835 0.67
235.0076 C13H9Cl2+ 3 235.0076 0.2
238.0416 C15H9ClN+ 1 238.0418 -1.04
240.0576 C15H11ClN+ 1 240.0575 0.42
250.0422 C16H9ClN+ 1 250.0418 1.71
251.0025 C13H9Cl2O+ 2 251.0025 0.07
251.0496 C16H10ClN+ 1 251.0496 0.02
252.0336 C16H9ClO+ 3 252.0336 -0.12
256.0519 C15H11ClNO+ 1 256.0524 -1.69
259.0077 C15H9Cl2+ 2 259.0076 0.31
260.0941 C17H12N2O+ 1 260.0944 -1.25
267.0445 C16H10ClNO+ 2 267.0445 -0.33
267.0682 C16H12ClN2+ 1 267.0684 -0.58
268.0524 C16H11ClNO+ 1 268.0524 -0.03
275.0028 C15H9Cl2O+ 2 275.0025 1.16
276.0342 C15H12Cl2N+ 1 276.0341 0.32
277.0178 C15H11Cl2O+ 2 277.0181 -1.24
277.0524 C17H10ClN2+ 1 277.0527 -1.17
278.0606 C17H11ClN2+ 1 278.0605 0.23
285.0112 C16H9Cl2N+ 1 285.0107 1.79
286.0185 C16H10Cl2N+ 1 286.0185 0.04
287.0026 C16H9Cl2O+ 2 287.0025 0.34
295.0634 C17H12ClN2O+ 1 295.0633 0.35
302.0139 C16H10Cl2NO+ 1 302.0134 1.71
302.0369 C16H12Cl2N2+ 1 302.0372 -1.03
303.046 C16H13Cl2N2+ 1 303.045 3.27
304.0291 C16H12Cl2NO+ 1 304.029 0.13
313.0295 C17H11Cl2N2+ 1 313.0294 0.27
331.04 C17H13Cl2N2O+ 1 331.0399 0.25
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
54.0339 8611.5 3
71.037 6096.3 2
81.0447 442819.3 173
97.0648 7165.9 2
109.0647 4395.9 1
122.0482 602397.7 236
123.0241 207625.5 81
124.0275 128946.4 50
138.9945 109749.4 43
141.0102 98431.9 38
149.0153 3161.5 1
155.0606 4406.9 1
156.0682 24363.7 9
157.0757 3161.2 1
183.0554 37038.8 14
184.0631 10492.6 4
189.0705 3907.5 1
191.0371 39491.7 15
192.0211 13992.5 5
192.0449 29990.6 11
210.0315 8249 3
219.0319 47548 18
225.0466 3424.8 1
232.0762 5431.2 2
233.0837 5704.5 2
235.0076 43662 17
238.0416 6956.3 2
240.0576 20169.1 7
250.0422 7353.6 2
251.0025 62381.2 24
251.0496 37626.1 14
252.0336 133493.6 52
256.0519 6072.5 2
259.0077 268482.4 105
260.0941 3988.1 1
267.0445 7479.7 2
267.0682 26755.4 10
268.0524 1008138.7 395
275.0028 5073.7 1
276.0342 19882.5 7
277.0178 3514.1 1
277.0524 4576.1 1
278.0606 33276.7 13
285.0112 3657.7 1
286.0185 27652.6 10
287.0026 57855 22
295.0634 42053 16
302.0139 9343.3 3
302.0369 28447.2 11
303.046 18072.4 7
304.0291 311663 122
313.0295 37568.3 14
331.04 2548568.5 999
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