ACCESSION: MSBNK-Eawag-EQ01124906
RECORD_TITLE: Fenarimol; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0019-6930000000-95ef7583123e5e7b6299
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0184 C3H2N+ 1 52.0182 3.54
  54.0338 C3H4N+ 1 54.0338 -0.33
  81.0447 C4H5N2+ 1 81.0447 -0.27
  86.9997 C4H4Cl+ 1 86.9996 0.7
  110.9995 C6H4Cl+ 1 110.9996 -0.78
  129.0102 C6H6ClO+ 2 129.0102 0.09
  130.0651 C9H8N+ 1 130.0651 -0.23
  138.9945 C7H4ClO+ 2 138.9945 0.01
  139.0062 C6H4ClN2+ 1 139.0058 3.39
  158.0598 C10H8NO+ 2 158.06 -1.29
  165.0695 C13H9+ 1 165.0699 -2.07
  176.0623 C14H8+ 1 176.0621 1.3
  178.0784 C14H10+ 1 178.0777 4.05
  188.0626 C15H8+ 1 188.0621 2.84
  189.0699 C15H9+ 1 189.0699 0.34
  199.0311 C13H8Cl+ 1 199.0309 1.11
  203.0733 C15H9N+ 1 203.073 1.58
  204.0801 C15H10N+ 1 204.0808 -3.13
  212.0388 C14H9Cl+ 1 212.0387 0.42
  214.0652 C16H8N+ 1 214.0651 0.14
  216.0805 C16H10N+ 1 216.0808 -1.46
  219.032 C11H8ClN2O+ 1 219.032 0.01
  223.0306 C15H8Cl+ 1 223.0309 -1.37
  232.0767 C13H13ClN2+ 2 232.0762 2.45
  232.9914 C13H7Cl2+ 1 232.9919 -2.13
  233.0838 C16H11NO+ 1 233.0835 1.21
  238.0413 C15H9ClN+ 1 238.0418 -2.09
  240.0576 C15H11ClN+ 1 240.0575 0.82
  242.0831 C17H10N2+ 1 242.0838 -3.02
  250.042 C16H9ClN+ 1 250.0418 0.62
  251.0507 C16H10ClN+ 1 251.0496 4.21
  252.0336 C16H9ClO+ 2 252.0336 -0.31
  266.0368 C13H12Cl2N2+ 2 266.0372 -1.46
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  52.0184 673456.2 19
  54.0338 15108915 434
  81.0447 34702832 999
  86.9997 879075.3 25
  110.9995 1958486.9 56
  129.0102 1125793.6 32
  130.0651 846529.3 24
  138.9945 25608870 737
  139.0062 9628775 277
  158.0598 362917.5 10
  165.0695 1076139.6 30
  176.0623 683034.5 19
  178.0784 2674117 76
  188.0626 928364.7 26
  189.0699 20140878 579
  199.0311 1049185.2 30
  203.0733 807090.1 23
  204.0801 3993155.5 114
  212.0388 512287.9 14
  214.0652 518804.2 14
  216.0805 2614227.8 75
  219.032 722629.3 20
  223.0306 5373288.5 154
  232.0767 900377.6 25
  232.9914 1656458 47
  233.0838 729603.6 21
  238.0413 1821973.2 52
  240.0576 1153880.4 33
  242.0831 787789.3 22
  250.042 1216740 35
  251.0507 384958.7 11
  252.0336 1363010.8 39
  266.0368 1255289.2 36
//