ACCESSION: MSBNK-LCSB-LU108705
RECORD_TITLE: Fenarimol; 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 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 9454
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9451
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.058 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 18670853.625
MS$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$SPLASH: splash10-0019-5940000000-21bb7127f467b3c9fe8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.35
52.0182 C3H2N+ 1 52.0182 0.08
53.0022 C3HO+ 2 53.0022 0.19
53.0386 C4H5+ 1 53.0386 0.46
54.0339 C3H4N+ 1 54.0338 0.65
55.0179 C3H3O+ 2 55.0178 0.96
65.0387 C5H5+ 1 65.0386 1.81
71.037 ClH8N2+ 2 71.0371 -1.35
75.0229 C6H3+ 1 75.0229 -0.05
77.0385 C6H5+ 1 77.0386 -0.49
79.0178 C5H3O+ 2 79.0178 -0.26
79.054 C6H7+ 1 79.0542 -2.69
81.0447 C4H5N2+ 1 81.0447 0.19
86.9997 C4H4Cl+ 1 86.9996 0.6
91.0543 C7H7+ 1 91.0542 0.42
93.0334 C6H5O+ 2 93.0335 -1.18
94.0414 C6H6O+ 2 94.0413 0.88
95.0492 C6H7O+ 2 95.0491 0.42
97.0648 C6H9O+ 2 97.0648 0.31
101.0386 C8H5+ 1 101.0386 -0.05
102.0464 C8H6+ 1 102.0464 0.29
103.0543 C8H7+ 1 103.0542 0.62
104.0494 C7H6N+ 1 104.0495 -0.63
105.0335 C7H5O+ 2 105.0335 0.41
105.0447 C6H5N2+ 1 105.0447 -0.63
109.0649 C7H9O+ 2 109.0648 1.25
110.9995 C6H4Cl+ 1 110.9996 -0.8
111.0441 C3H10ClNO+ 2 111.0445 -4.25
113.0152 C6H6Cl+ 1 113.0153 -0.92
113.0397 C9H5+ 1 113.0386 9.96
119.0492 C8H7O+ 2 119.0491 0.63
122.0482 C6H6N2O+ 2 122.0475 5.77
123.0241 C10H3+ 1 123.0229 9.71
123.0353 C2H13Cl2O+ 1 123.0338 11.83
124.0275 CH12Cl2NO+ 1 124.029 -12.38
124.0386 C3H9ClN2O+ 1 124.0398 -9.22
125.0152 C7H6Cl+ 2 125.0153 -0.21
128.0026 C6H5ClO+ 2 128.0023 1.84
128.0495 C9H6N+ 1 128.0495 0.19
129.0101 C6H6ClO+ 3 129.0102 -0.28
129.0447 C8H5N2+ 2 129.0447 0.12
129.0565 C9H7N+ 1 129.0573 -6.17
130.0652 C9H8N+ 1 130.0651 0.24
131.0492 C9H7O+ 2 131.0491 0.42
137.0153 C8H6Cl+ 2 137.0153 0.17
138.0108 C7H5ClN+ 2 138.0105 1.98
138.9946 C7H4ClO+ 2 138.9945 0.71
140.0261 C7H7ClN+ 2 140.0262 -0.73
141.0104 C7H6ClO+ 3 141.0102 1.5
146.0602 C9H8NO+ 2 146.06 0.88
149.0151 C9H6Cl+ 2 149.0153 -0.97
152.0623 C12H8+ 1 152.0621 1.36
155.0603 C10H7N2+ 2 155.0604 -0.73
156.0444 C10H6NO+ 2 156.0444 -0.09
156.0681 C10H8N2+ 2 156.0682 -0.61
157.0762 C10H9N2+ 1 157.076 1.35
158.0602 C10H8NO+ 2 158.06 1.11
164.0261 C9H7ClN+ 2 164.0262 -0.05
164.0625 C13H8+ 1 164.0621 2.58
165.07 C13H9+ 1 165.0699 0.46
169.0648 C12H9O+ 2 169.0648 0.21
174.0108 C10H5ClN+ 2 174.0105 1.78
176.0621 C14H8+ 1 176.0621 0
177.0701 C14H9+ 1 177.0699 1.14
178.0778 C14H10+ 1 178.0777 0.47
183.0548 C11H7N2O+ 2 183.0553 -2.46
184.0634 C11H8N2O+ 2 184.0631 1.55
185.0711 C11H9N2O+ 1 185.0709 0.74
187.0545 C15H7+ 1 187.0542 1.58
188.0623 C15H8+ 1 188.0621 1.11
189.0699 C15H9+ 1 189.0699 0.32
190.0656 C14H8N+ 1 190.0651 2.44
190.0779 C15H10+ 1 190.0777 0.82
191.0374 C10H8ClN2+ 3 191.0371 1.62
192.0212 C10H7ClNO+ 2 192.0211 0.71
192.057 C14H8O+ 2 192.057 0.34
199.031 C13H8Cl+ 2 199.0309 0.26
200.0391 C13H9Cl+ 2 200.0387 1.81
203.0731 C15H9N+ 1 203.073 0.71
204.0809 C15H10N+ 1 204.0808 0.58
205.0649 C15H9O+ 2 205.0648 0.41
205.0884 C15H11N+ 1 205.0886 -0.81
206.0728 C15H10O+ 2 206.0726 0.81
206.0965 C15H12N+ 1 206.0964 0.41
212.0384 C14H9Cl+ 2 212.0387 -1.46
214.0649 C16H8N+ 1 214.0651 -1.2
215.0728 C16H9N+ 1 215.073 -0.6
216.0808 C16H10N+ 1 216.0808 0.13
217.0649 C16H9O+ 2 217.0648 0.53
217.089 C16H11N+ 1 217.0886 2.05
219.032 C11H8ClN2O+ 2 219.032 -0.06
220.0517 C12H11ClNO+ 1 220.0524 -3.24
223.031 C15H8Cl+ 2 223.0309 0.44
224.0388 C15H9Cl+ 2 224.0387 0.39
231.0911 C16H11N2+ 1 231.0917 -2.43
232.0757 C16H10NO+ 2 232.0757 0.19
232.0997 C16H12N2+ 1 232.0995 0.96
232.9923 C13H7Cl2+ 2 232.9919 1.53
233.0837 C16H11NO+ 1 233.0835 0.61
238.0419 C15H9ClN+ 1 238.0418 0.37
240.0575 C15H11ClN+ 1 240.0575 0.29
241.0415 C15H10ClO+ 3 241.0415 0.14
241.0634 C15H12ClN+ 1 241.0653 -7.66
242.084 C17H10N2+ 1 242.0838 0.5
243.0919 C17H11N2+ 1 243.0917 1.03
244.1 C17H12N2+ 1 244.0995 2.11
250.0418 C16H9ClN+ 1 250.0418 -0.06
251.0259 C16H8ClO+ 3 251.0258 0.41
251.0496 C16H10ClN+ 1 251.0496 -0.16
252.0336 C16H9ClO+ 3 252.0336 -0.06
259.0076 C15H9Cl2+ 2 259.0076 0.07
266.0367 C16H9ClNO+ 2 266.0367 0.05
267.0449 C13H13Cl2N2+ 2 267.045 -0.33
267.0682 C16H12ClN2+ 1 267.0684 -0.58
268.0521 C16H11ClNO+ 1 268.0524 -1.05
277.0522 C17H10ClN2+ 1 277.0527 -1.94
278.0606 C17H11ClN2+ 1 278.0605 0.23
279.0694 C17H12ClN2+ 1 279.0684 3.58
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
50.0151 5301.9 4
52.0182 13364.8 11
53.0022 6695.9 5
53.0386 10439.7 9
54.0339 390163.5 338
55.0179 3942.3 3
65.0387 3142.2 2
71.037 9635.4 8
75.0229 50912.1 44
77.0385 24988.8 21
79.0178 5594.8 4
79.054 2266.4 1
81.0447 1150498.2 999
86.9997 24652.2 21
91.0543 66033.3 57
93.0334 4767.5 4
94.0414 7665.2 6
95.0492 19823.2 17
97.0648 4162 3
101.0386 28510.4 24
102.0464 6924 6
103.0543 4626.9 4
104.0494 3174.2 2
105.0335 5540.5 4
105.0447 11190.9 9
109.0649 4620.8 4
110.9995 11757.7 10
111.0441 24834.4 21
113.0152 11978.1 10
113.0397 40174.3 34
119.0492 70865.2 61
122.0482 317877.2 276
123.0241 80985 70
123.0353 73866.3 64
124.0275 61944.7 53
124.0386 35091.7 30
125.0152 6775.9 5
128.0026 3305.5 2
128.0495 22690.8 19
129.0101 75160.8 65
129.0447 217839.8 189
129.0565 10903.3 9
130.0652 28129.7 24
131.0492 4201.1 3
137.0153 12137.7 10
138.0108 6115.6 5
138.9946 977342.8 848
140.0261 11907.3 10
141.0104 6653.6 5
146.0602 8439.2 7
149.0151 11394.6 9
152.0623 6246.7 5
155.0603 5182.9 4
156.0444 3017.2 2
156.0681 14419.8 12
157.0762 14302.8 12
158.0602 10988.1 9
164.0261 17845.6 15
164.0625 3237.9 2
165.07 37509.7 32
169.0648 2638.1 2
174.0108 4780.4 4
176.0621 15221.4 13
177.0701 11945.4 10
178.0778 75832.1 65
183.0548 4143.9 3
184.0634 5816.2 5
185.0711 10080.2 8
187.0545 5024.6 4
188.0623 5811.7 5
189.0699 656240.9 569
190.0656 3211.5 2
190.0779 6641.6 5
191.0374 5623.6 4
192.0212 10130.5 8
192.057 6807.1 5
199.031 35953.7 31
200.0391 3825.3 3
203.0731 25717.7 22
204.0809 158438.1 137
205.0649 92666.5 80
205.0884 25397.1 22
206.0728 12984.9 11
206.0965 8345.3 7
212.0384 19838.1 17
214.0649 12157.2 10
215.0728 8606.4 7
216.0808 78832.3 68
217.0649 32385.8 28
217.089 9898.6 8
219.032 16811.6 14
220.0517 4834.6 4
223.031 187203.7 162
224.0388 13660.7 11
231.0911 5601 4
232.0757 41964.5 36
232.0997 5897.3 5
232.9923 41053.4 35
233.0837 78955.2 68
238.0419 90952.6 78
240.0575 56708.5 49
241.0415 73055.5 63
241.0634 3951.4 3
242.084 29691.8 25
243.0919 16967.6 14
244.1 5234 4
250.0418 41393 35
251.0259 8360.7 7
251.0496 27863.1 24
252.0336 88019.2 76
259.0076 52114.2 45
266.0367 45439.9 39
267.0449 8892.2 7
267.0682 3668.6 3
268.0521 39036.3 33
277.0522 11220.4 9
278.0606 13308.4 11
279.0694 3783.9 3
//
