ACCESSION: MSBNK-Eawag-EQ00354903
RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3549
CH$NAME: Flurochloridone
CH$NAME: 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H10Cl2F3NO
CH$EXACT_MASS: 311.009154
CH$SMILES: C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl
CH$IUPAC: InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2
CH$LINK: CAS 61213-25-0
CH$LINK: CHEBI 5131
CH$LINK: KEGG C11100
CH$LINK: PUBCHEM CID:91677
CH$LINK: INCHIKEY OQZCSNDVOWYALR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82780
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339
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 9.717 min
MS$FOCUSED_ION: BASE_PEAK 312.0161
MS$FOCUSED_ION: PRECURSOR_M/Z 312.0164
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 3.15.1.1
PK$SPLASH: splash10-01ox-4095000000-44c5445a341af99ba112
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.63
  89.0151 C4H6Cl+ 1 89.0153 -1.92
  102.9945 C4H4ClO+ 1 102.9945 -0.64
  172.0366 C8H5F3N+ 1 172.0369 -1.46
  174.0519 C8H7F3N+ 1 174.0525 -3.32
  192.0613 C11H8F2N+ 1 192.0619 -3.47
  212.0679 C11H9F3N+ 1 212.0682 -1.45
  220.0126 C12H3F3O+ 2 220.0131 -1.86
  227.0549 C11H8F3NO+ 1 227.0552 -1.4
  240.0625 C12H9F3NO+ 1 240.0631 -2.39
  248.0441 C11H10ClF3N+ 1 248.0448 -3.08
  256.0332 C12H9ClF2NO+ 1 256.0335 -1.37
  276.0393 C12H10ClF3NO+ 1 276.0398 -1.79
  292.0098 C12H10Cl2F2NO+ 1 292.0102 -1.49
  312.016 C12H11Cl2F3NO+ 1 312.0164 -1.26
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0385 5091241 385
  89.0151 6874544 519
  102.9945 916717.9 69
  172.0366 488457.3 36
  174.0519 290840 21
  192.0613 231597.8 17
  212.0679 1620174 122
  220.0126 229063.1 17
  227.0549 530981.2 40
  240.0625 2691051.2 203
  248.0441 777537.8 58
  256.0332 1410053.9 106
  276.0393 2045952.8 154
  292.0098 13208393 999
  312.016 12645917 956
//
