ACCESSION: MSBNK-Eawag-EQ01124907
RECORD_TITLE: Fenarimol; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-000i-5910000000-b7065ef235e7db4896bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 -0.35
  53.0021 C3HO+ 1 53.0022 -1.38
  54.0338 C3H4N+ 1 54.0338 -0.19
  81.0447 C4H5N2+ 1 81.0447 -0.37
  86.9996 C4H4Cl+ 1 86.9996 -0.36
  103.0541 C8H7+ 1 103.0542 -1.56
  110.9995 C6H4Cl+ 1 110.9996 -0.71
  128.0494 C9H6N+ 1 128.0495 -0.38
  129.01 C6H6ClO+ 1 129.0102 -1.57
  138.9942 C7H4ClO+ 1 138.9945 -2.07
  139.006 C6H4ClN2+ 1 139.0058 1.75
  152.062 C12H8+ 1 152.0621 -0.19
  163.0543 C13H7+ 1 163.0542 0.31
  176.0624 C14H8+ 1 176.0621 1.73
  177.0702 C14H9+ 1 177.0699 2.08
  178.0781 C14H10+ 1 178.0777 2.08
  187.0544 C15H7+ 1 187.0542 0.96
  188.062 C15H8+ 1 188.0621 -0.08
  189.0699 C15H9+ 1 189.0699 -0.07
  203.0727 C15H9N+ 1 203.073 -1.13
  204.0812 C15H10N+ 1 204.0808 1.96
  205.0645 C15H9O+ 2 205.0648 -1.28
  214.0656 C16H8N+ 1 214.0651 2.28
  216.0801 C16H10N+ 1 216.0808 -3.01
  223.0308 C15H8Cl+ 1 223.0309 -0.28
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  52.0182 921260.8 50
  53.0021 583376.9 32
  54.0338 17966604 987
  81.0447 13155805 723
  86.9996 1287161 70
  103.0541 473682.4 26
  110.9995 5397163 296
  128.0494 460491.5 25
  129.01 3037076 166
  138.9942 4274103 234
  139.006 18175312 999
  152.062 927792 50
  163.0543 1297444.2 71
  176.0624 1544492.5 84
  177.0702 953818.9 52
  178.0781 1795939.6 98
  187.0544 2768011.5 152
  188.062 2764864 151
  189.0699 15681229 861
  203.0727 927425.4 50
  204.0812 1874693 103
  205.0645 974561.9 53
  214.0656 1067813.8 58
  216.0801 939113.4 51
  223.0308 1350818 74
//