ACCESSION: MSBNK-Eawag-EQ01124903
RECORD_TITLE: Fenarimol; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00lr-3192000000-33542ac6d435c1ee1c36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.17
  81.0447 C4H5N2+ 1 81.0447 -0.37
  138.9945 C7H4ClO+ 2 138.9945 0.12
  156.0686 C10H8N2+ 1 156.0682 2.64
  183.0551 C11H7N2O+ 1 183.0553 -1.16
  189.0699 C15H9+ 1 189.0699 0.26
  191.0369 C10H8ClN2+ 2 191.0371 -0.77
  219.0324 C11H8ClN2O+ 1 219.032 1.75
  223.0312 C15H8Cl+ 1 223.0309 1.5
  235.0074 C13H9Cl2+ 1 235.0076 -0.72
  238.0418 C15H9ClN+ 1 238.0418 -0.1
  240.057 C15H11ClN+ 1 240.0575 -1.85
  250.0422 C16H9ClN+ 1 250.0418 1.71
  251.0022 C13H9Cl2O+ 1 251.0025 -1.09
  251.0499 C16H10ClN+ 1 251.0496 0.93
  252.0337 C16H9ClO+ 2 252.0336 0.42
  259.0078 C15H9Cl2+ 1 259.0076 0.79
  268.0524 C16H11ClNO+ 1 268.0524 0.28
  276.0334 C15H12Cl2N+ 1 276.0341 -2.51
  278.0607 C17H11ClN2+ 1 278.0605 0.59
  287.0034 C16H9Cl2O+ 1 287.0025 3.11
  295.0631 C17H12ClN2O+ 1 295.0633 -0.72
  304.0289 C16H12Cl2NO+ 1 304.029 -0.35
  313.0292 C17H11Cl2N2+ 1 313.0294 -0.43
  331.0398 C17H13Cl2N2O+ 1 331.0399 -0.5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  54.0338 1783937.8 33
  81.0447 36850624 694
  138.9945 9808282 184
  156.0686 1027991.2 19
  183.0551 1055064.5 19
  189.0699 888452.5 16
  191.0369 1121146.2 21
  219.0324 1183816.2 22
  223.0312 781795.2 14
  235.0074 2077327 39
  238.0418 1107623.5 20
  240.057 1174452.9 22
  250.0422 1116309.4 21
  251.0022 6681492.5 125
  251.0499 2822874.5 53
  252.0337 8785577 165
  259.0078 20876322 393
  268.0524 52984056 999
  276.0334 1778630.9 33
  278.0607 3097706.2 58
  287.0034 1179183.4 22
  295.0631 1394069.6 26
  304.0289 6085335 114
  313.0292 1095673.2 20
  331.0398 19274784 363
//