ACCESSION: MSBNK-Eawag-EQ01124905
RECORD_TITLE: Fenarimol; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11249
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: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl
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: Exploris 240 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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-359
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.833 min
MS$FOCUSED_ION: BASE_PEAK 328.0614
MS$FOCUSED_ION: PRECURSOR_M/Z 331.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-0019-8970000000-a7993e5b6cfccf436d5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.04
81.0447 C4H5N2+ 1 81.0447 -0.27
128.0498 C9H6N+ 1 128.0495 2.72
138.9944 C7H4ClO+ 2 138.9945 -0.87
139.006 C6H4ClN2+ 1 139.0058 2.08
140.0262 C7H7ClN+ 2 140.0262 0.1
157.0763 C10H9N2+ 1 157.076 1.76
164.026 C12H4O+ 2 164.0257 1.96
165.0694 C13H9+ 1 165.0699 -3
178.078 C14H10+ 1 178.0777 1.65
189.0698 C15H9+ 1 189.0699 -0.15
199.0319 C13H8Cl+ 1 199.0309 4.94
204.0811 C15H10N+ 1 204.0808 1.58
205.0648 C15H9O+ 2 205.0648 -0.02
205.0886 C15H11N+ 1 205.0886 -0.12
212.0387 C14H9Cl+ 1 212.0387 0.06
217.0653 C13H12ClN+ 2 217.0653 0.21
223.031 C15H8Cl+ 1 223.0309 0.41
224.0388 C15H9Cl+ 1 224.0387 0.15
232.0762 C13H13ClN2+ 2 232.0762 -0.05
232.9915 C13H7Cl2+ 1 232.9919 -1.87
233.0831 C16H11NO+ 1 233.0835 -1.93
238.0418 C15H9ClN+ 1 238.0418 -0.17
240.0573 C15H11ClN+ 1 240.0575 -0.58
241.0413 C15H10ClO+ 2 241.0415 -0.6
242.0849 C17H10N2+ 1 242.0838 4.48
250.0416 C16H9ClN+ 1 250.0418 -0.67
251.0508 C16H10ClN+ 1 251.0496 4.7
252.0337 C16H9ClO+ 2 252.0336 0.24
259.0073 C15H9Cl2+ 1 259.0076 -1.21
266.0365 C13H12Cl2N2+ 2 266.0372 -2.5
268.0522 C16H11ClNO+ 1 268.0524 -0.52
278.0618 C17H11ClN2+ 1 278.0605 4.66
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
54.0338 10696292 244
81.0447 43734140 999
128.0498 659818 15
138.9944 33647388 768
139.006 3371715.8 77
140.0262 464075.2 10
157.0763 776627 17
164.026 703897.8 16
165.0694 937511.4 21
178.078 1125797.9 25
189.0698 16234719 370
199.0319 968032.5 22
204.0811 3421076.5 78
205.0648 1367464.1 31
205.0886 912461.4 20
212.0387 846632.6 19
217.0653 649495 14
223.031 6694786 152
224.0388 1059115.6 24
232.0762 1319933.8 30
232.9915 920694.2 21
233.0831 2987446.2 68
238.0418 2835186.2 64
240.0573 2757711 62
241.0413 2530380.2 57
242.0849 604046.5 13
250.0416 1263777.4 28
251.0508 1201024.9 27
252.0337 4459069.5 101
259.0073 3820221.5 87
266.0365 1112682.5 25
268.0522 4329427.5 98
278.0618 1067115.6 24
//
