ACCESSION: MSBNK-Eawag-EQ01124904
RECORD_TITLE: Fenarimol; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-00m0-7590000000-9775c597ef48f5fb370b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 0.31
81.0447 C4H5N2+ 1 81.0447 -0.27
138.9945 C7H4ClO+ 2 138.9945 -0.32
140.0262 C7H7ClN+ 2 140.0262 0.21
149.0151 C9H6Cl+ 1 149.0153 -1.12
157.0765 C10H9N2+ 1 157.076 3.31
164.0262 C12H4O+ 2 164.0257 3.07
189.0698 C15H9+ 1 189.0699 -0.47
199.0316 C13H8Cl+ 1 199.0309 3.26
204.0807 C15H10N+ 1 204.0808 -0.51
205.0878 C15H11N+ 1 205.0886 -3.99
219.0312 C11H8ClN2O+ 1 219.032 -3.68
223.0311 C15H8Cl+ 1 223.0309 1.09
224.0392 C15H9Cl+ 1 224.0387 1.99
232.0759 C16H10NO+ 2 232.0757 0.87
232.9929 C13H7Cl2+ 1 232.9919 4.35
233.0833 C16H11NO+ 1 233.0835 -0.95
235.0072 C13H9Cl2+ 1 235.0076 -1.76
238.0422 C15H9ClN+ 1 238.0418 1.82
240.058 C15H11ClN+ 1 240.0575 2.47
241.0414 C15H10ClO+ 2 241.0415 -0.1
243.0917 C17H11N2+ 1 243.0917 0.08
250.0423 C16H9ClN+ 1 250.0418 1.96
259.0077 C15H9Cl2+ 1 259.0076 0.44
266.0366 C13H12Cl2N2+ 2 266.0372 -2.38
268.0524 C16H11ClNO+ 1 268.0524 0.28
278.0602 C17H11ClN2+ 1 278.0605 -1.05
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
54.0338 5656990.5 94
81.0447 59688204 999
138.9945 32618720 545
140.0262 495243.9 8
149.0151 1029828.7 17
157.0765 1196051 20
164.0262 950681.1 15
189.0698 10867268 181
199.0316 733098.2 12
204.0807 2647127 44
205.0878 707172.7 11
219.0312 779085.8 13
223.0311 5827773 97
224.0392 1550772.5 25
232.0759 1438774.9 24
232.9929 547104.1 9
233.0833 4586164.5 76
235.0072 1143320 19
238.0422 3600780.5 60
240.058 3008421.5 50
241.0414 1502792.5 25
243.0917 907861.3 15
250.0423 2025877 33
259.0077 17688694 296
266.0366 1513113 25
268.0524 30036834 502
278.0602 3453583.5 57
//
