ACCESSION: MSBNK-Eawag-EQ00354904
RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0udl-9470000000-274aa3a8c82fbf500040
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.2
  74.9995 C3H4Cl+ 1 74.9996 -1.05
  89.0151 C4H6Cl+ 1 89.0153 -1.23
  102.9943 C4H4ClO+ 1 102.9945 -1.9
  114.9944 C5H4ClO+ 1 114.9945 -1.21
  130.0648 C9H8N+ 1 130.0651 -2.86
  154.046 C8H6F2N+ 1 154.0463 -1.62
  172.037 C8H5F3N+ 1 172.0369 0.85
  174.0521 C8H7F3N+ 1 174.0525 -2.26
  192.0616 C11H8F2N+ 1 192.0619 -1.96
  198.052 C10H7F3N+ 1 198.0525 -2.67
  212.0678 C11H9F3N+ 1 212.0682 -1.74
  220.0127 C12H3F3O+ 2 220.0131 -1.79
  228.0382 C11H9ClF2N+ 1 228.0386 -1.94
  240.063 C12H9F3NO+ 1 240.0631 -0.23
  256.0331 C12H9ClF2NO+ 1 256.0335 -1.61
  276.039 C12H10ClF3NO+ 1 276.0398 -2.56
  292.0099 C12H10Cl2F2NO+ 1 292.0102 -1.18
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0385 9553657 999
  74.9995 956796.3 100
  89.0151 4718438 493
  102.9943 1209786.9 126
  114.9944 399206.5 41
  130.0648 372756.1 38
  154.046 546465.9 57
  172.037 1725817.1 180
  174.0521 699831.1 73
  192.0616 931744.6 97
  198.052 1296652.8 135
  212.0678 3256290.5 340
  220.0127 422612 44
  228.0382 297822.3 31
  240.063 1557731.6 162
  256.0331 1281422.1 133
  276.039 280608.7 29
  292.0099 5663621 592
//
