ACCESSION: MSBNK-LCSB-LU108703
RECORD_TITLE: Fenarimol; LC-ESI-QFT; MS2; CE: 45; 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 9492
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9490
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 19384721.0625
MS$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$SPLASH: splash10-00si-4590000000-c28dc14eb415ce14d25a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0181 C3H2N+ 1 52.0182 -1.02
54.0338 C3H4N+ 1 54.0338 0.44
71.0369 ClH8N2+ 2 71.0371 -2.21
75.0228 C6H3+ 1 75.0229 -1.06
81.0447 C4H5N2+ 1 81.0447 0.1
91.0542 C7H7+ 1 91.0542 -0.42
97.0648 C6H9O+ 2 97.0648 0.16
101.0386 C8H5+ 1 101.0386 0.71
109.0649 C7H9O+ 2 109.0648 1.04
113.0152 C6H6Cl+ 1 113.0153 -0.24
113.0395 C9H5+ 1 113.0386 8.07
119.0492 C8H7O+ 2 119.0491 0.83
122.0481 C6H6N2O+ 2 122.0475 5.52
123.0241 C10H3+ 1 123.0229 9.22
124.0274 CH12Cl2NO+ 1 124.029 -13
125.0152 C7H6Cl+ 2 125.0153 -0.58
129.0448 C8H5N2+ 2 129.0447 0.59
130.0653 C9H8N+ 1 130.0651 1.53
137.0151 C8H6Cl+ 2 137.0153 -1.05
138.9945 C7H4ClO+ 2 138.9945 0.16
140.0263 C7H7ClN+ 2 140.0262 0.79
141.0102 C7H6ClO+ 3 141.0102 0.2
146.0597 C9H8NO+ 2 146.06 -2.05
149.0154 C9H6Cl+ 2 149.0153 0.97
155.0603 C10H7N2+ 2 155.0604 -0.34
156.0682 C10H8N2+ 2 156.0682 -0.12
157.0759 C10H9N2+ 1 157.076 -0.69
164.0261 C9H7ClN+ 2 164.0262 -0.52
165.0104 C9H6ClO+ 3 165.0102 1.39
165.0699 C13H9+ 1 165.0699 0.09
176.0623 C14H8+ 1 176.0621 1.22
183.0553 C11H7N2O+ 2 183.0553 -0.13
184.0631 C11H8N2O+ 2 184.0631 -0.27
185.0716 C11H9N2O+ 1 185.0709 3.38
189.0698 C15H9+ 1 189.0699 -0.17
190.0774 C15H10+ 1 190.0777 -1.43
191.0371 C10H8ClN2+ 3 191.0371 0.42
192.021 C10H7ClNO+ 2 192.0211 -0.4
192.045 C10H9ClN2+ 2 192.0449 0.52
199.0307 C13H8Cl+ 2 199.0309 -1.12
200.0385 C13H9Cl+ 2 200.0387 -1.24
204.081 C15H10N+ 1 204.0808 0.88
205.0646 C15H9O+ 2 205.0648 -0.78
205.0885 C15H11N+ 1 205.0886 -0.28
210.0317 C7H12Cl2N2O+ 2 210.0321 -1.92
216.0809 C16H10N+ 1 216.0808 0.77
217.065 C16H9O+ 2 217.0648 0.81
219.0319 C11H8ClN2O+ 2 219.032 -0.27
220.0394 C11H9ClN2O+ 1 220.0398 -1.7
223.031 C15H8Cl+ 2 223.0309 0.44
224.0386 C15H9Cl+ 2 224.0387 -0.49
225.0463 C15H10Cl+ 2 225.0466 -1.21
231.0918 C16H11N2+ 1 231.0917 0.61
232.0759 C13H13ClN2+ 2 232.0762 -0.99
232.0988 C16H12N2+ 1 232.0995 -2.92
232.9912 C13H7Cl2+ 2 232.9919 -2.99
233.0837 C16H11NO+ 1 233.0835 0.8
235.0077 C13H9Cl2+ 3 235.0076 0.58
238.0418 C15H9ClN+ 1 238.0418 -0.08
239.0502 C15H10ClN+ 1 239.0496 2.18
240.0576 C15H11ClN+ 1 240.0575 0.73
241.0644 C15H12ClN+ 1 241.0653 -3.49
242.0836 C17H10N2+ 1 242.0838 -0.95
243.0921 C17H11N2+ 1 243.0917 1.84
250.0419 C16H9ClN+ 1 250.0418 0.49
251.0025 C13H9Cl2O+ 2 251.0025 0.13
251.0496 C16H10ClN+ 1 251.0496 -0.22
252.0336 C16H9ClO+ 3 252.0336 0
256.0525 C15H11ClNO+ 1 256.0524 0.57
259.0076 C15H9Cl2+ 2 259.0076 0.19
260.0934 C17H12N2O+ 1 260.0944 -4.06
266.0367 C16H9ClNO+ 2 266.0367 0.05
267.0448 C13H13Cl2N2+ 2 267.045 -0.79
267.0683 C16H12ClN2+ 1 267.0684 -0.01
268.0524 C16H11ClNO+ 1 268.0524 -0.03
275.0022 C15H9Cl2O+ 2 275.0025 -1.06
276.0341 C15H12Cl2N+ 1 276.0341 -0.12
277.0181 C15H11Cl2O+ 2 277.0181 -0.14
277.0527 C17H10ClN2+ 1 277.0527 -0.17
278.0604 C17H11ClN2+ 1 278.0605 -0.32
279.0682 C17H12ClN2+ 1 279.0684 -0.47
285.0089 C16H9Cl2N+ 1 285.0107 -6.03
286.0183 C16H10Cl2N+ 1 286.0185 -0.71
287.0024 C16H9Cl2O+ 2 287.0025 -0.3
295.0633 C17H12ClN2O+ 1 295.0633 0.04
302.0143 C16H10Cl2NO+ 1 302.0134 3.13
302.0369 C16H12Cl2N2+ 1 302.0372 -1.13
303.0449 C16H13Cl2N2+ 1 303.045 -0.46
304.0291 C16H12Cl2NO+ 1 304.029 0.23
313.0291 C17H11Cl2N2+ 1 313.0294 -0.99
331.04 C17H13Cl2N2O+ 1 331.0399 0.06
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
52.0181 2486.5 1
54.0338 88575.2 60
71.0369 4126.3 2
75.0228 5279.3 3
81.0447 1457696.8 999
91.0542 9327.5 6
97.0648 7901.6 5
101.0386 4656.1 3
109.0649 6708.7 4
113.0152 10368.4 7
113.0395 6423.4 4
119.0492 5040.6 3
122.0481 703700.9 482
123.0241 213759.7 146
124.0274 141306.1 96
125.0152 8226.2 5
129.0448 30537.3 20
130.0653 2835.8 1
137.0151 3883.8 2
138.9945 525754.4 360
140.0263 12991.8 8
141.0102 72927 49
146.0597 2553.7 1
149.0154 23017.1 15
155.0603 9090.5 6
156.0682 43449.2 29
157.0759 26412 18
164.0261 22349.9 15
165.0104 5676.4 3
165.0699 3955.8 2
176.0623 2640.2 1
183.0553 27880.4 19
184.0631 16007.4 10
185.0716 5173.7 3
189.0698 89167.5 61
190.0774 2648.2 1
191.0371 25670.2 17
192.021 14379.6 9
192.045 30131.5 20
199.0307 9192.9 6
200.0385 11133.2 7
204.081 34977.1 23
205.0646 9636.8 6
205.0885 11022.1 7
210.0317 4806.5 3
216.0809 3085.6 2
217.065 9847.1 6
219.0319 39131.5 26
220.0394 8532.7 5
223.031 54411.7 37
224.0386 27616.7 18
225.0463 12309.3 8
231.0918 6776.2 4
232.0759 24812.5 17
232.0988 7114.7 4
232.9912 5515.3 3
233.0837 58416.4 40
235.0077 52902.4 36
238.0418 48664.4 33
239.0502 4773.9 3
240.0576 63032 43
241.0644 15235 10
242.0836 8250.5 5
243.0921 16212 11
250.0419 45105.6 30
251.0025 188818.5 129
251.0496 89921.3 61
252.0336 269949.2 185
256.0525 6935.2 4
259.0076 615158.6 421
260.0934 5169.1 3
266.0367 24096.8 16
267.0448 25872.6 17
267.0683 55408.7 37
268.0524 1412219 967
275.0022 5696.5 3
276.0341 41764.9 28
277.0181 2988.2 2
277.0527 20004.6 13
278.0604 94413.2 64
279.0682 10807.2 7
285.0089 2691.1 1
286.0183 24693.8 16
287.0024 19605.3 13
295.0633 29179.6 19
302.0143 3162.7 2
302.0369 12861.4 8
303.0449 3776.9 2
304.0291 64637.3 44
313.0291 17215.9 11
331.04 146112.5 100
//
