ACCESSION: MSBNK-Eawag-EQ00354906
RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0udj-7900000000-cec11fc471fa5bce94e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.43
  53.0385 C4H5+ 1 53.0386 -1.13
  74.9995 C3H4Cl+ 1 74.9996 -1.66
  86.9994 C4H4Cl+ 1 86.9996 -2
  89.0151 C4H6Cl+ 1 89.0153 -1.32
  102.9944 C4H4ClO+ 1 102.9945 -0.94
  107.029 C7H4F+ 1 107.0292 -1.71
  127.0353 C7H5F2+ 1 127.0354 -0.44
  130.0651 C9H8N+ 1 130.0651 -0.51
  143.0726 C10H9N+ 1 143.073 -2.15
  145.0258 C7H4F3+ 1 145.026 -1.4
  154.0464 C8H6F2N+ 1 154.0463 0.95
  172.0368 C8H5F3N+ 1 172.0369 -0.57
  172.0555 C11H7FN+ 1 172.0557 -1.36
  178.0461 C10H6F2N+ 1 178.0463 -0.86
  179.0542 C10H7F2N+ 1 179.0541 0.54
  192.0616 C11H8F2N+ 1 192.0619 -1.57
  198.0521 C10H7F3N+ 1 198.0525 -2.29
  212.0676 C11H9F3N+ 1 212.0682 -2.61
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0229 432669.9 46
  53.0385 9284826 999
  74.9995 1947992 209
  86.9994 530592.7 57
  89.0151 622811 67
  102.9944 502873 54
  107.029 178590.1 19
  127.0353 1861723 200
  130.0651 1042647.5 112
  143.0726 893360.4 96
  145.0258 3851468.5 414
  154.0464 269986.6 29
  172.0368 1881907.5 202
  172.0555 421736 45
  178.0461 208563.5 22
  179.0542 360779.1 38
  192.0616 1040264.3 111
  198.0521 3084720.5 331
  212.0676 1122400.6 120
//
