ACCESSION: MSBNK-Eawag-EQ01124902
RECORD_TITLE: Fenarimol; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-001i-0019000000-ce3af11bfa2724d6324a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0447 C4H5N2+ 1 81.0447 -0.46
  138.9939 C7H4ClO+ 1 138.9945 -4.27
  183.0547 C11H7N2O+ 1 183.0553 -2.99
  192.0437 C13H6NO+ 1 192.0444 -3.85
  219.0316 C11H8ClN2O+ 1 219.032 -1.45
  251.0018 C13H9Cl2O+ 2 251.0025 -2.85
  252.0331 C16H9ClO+ 2 252.0336 -2.18
  259.0075 C15H9Cl2+ 1 259.0076 -0.51
  268.0524 C16H11ClNO+ 1 268.0524 0.05
  286.0176 C16H10Cl2N+ 1 286.0185 -3.16
  287.0014 C16H9Cl2O+ 2 287.0025 -3.81
  302.038 C16H12Cl2N2+ 1 302.0372 2.64
  304.0293 C16H12Cl2NO+ 1 304.029 0.85
  313.0288 C17H11Cl2N2+ 1 313.0294 -1.7
  331.0394 C17H13Cl2N2O+ 1 331.0399 -1.7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  81.0447 6567955 45
  138.9939 794581.3 5
  183.0547 809123.9 5
  192.0437 511591.7 3
  219.0316 1252614.9 8
  251.0018 1093120.9 7
  252.0331 2455946 17
  259.0075 4537170 31
  268.0524 17293248 120
  286.0176 524949.5 3
  287.0014 1208416 8
  302.038 608263.2 4
  304.0293 10011483 69
  313.0288 711986.1 4
  331.0394 143260064 999
//