ACCESSION: MSBNK-Eawag-EQ00354905
RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0udi-9830000000-e0832015bb48a95ae4dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.15
  53.0385 C4H5+ 1 53.0386 -1.06
  74.9995 C3H4Cl+ 1 74.9996 -1.05
  86.9996 C4H4Cl+ 1 86.9996 0.37
  89.0151 C4H6Cl+ 1 89.0153 -1.4
  102.9944 C4H4ClO+ 1 102.9945 -1.39
  127.035 C7H5F2+ 1 127.0354 -2.66
  130.0648 C9H8N+ 1 130.0651 -2.62
  143.073 C10H9N+ 1 143.073 0.09
  145.026 C7H4F3+ 1 145.026 0.07
  154.0458 C8H6F2N+ 1 154.0463 -3.41
  172.0367 C8H5F3N+ 1 172.0369 -0.66
  174.0526 C8H7F3N+ 1 174.0525 0.54
  192.0612 C11H8F2N+ 1 192.0619 -3.63
  198.0524 C10H7F3N+ 1 198.0525 -0.75
  211.06 C11H8F3N+ 1 211.0603 -1.5
  212.0676 C11H9F3N+ 1 212.0682 -2.61
  227.0548 C11H8F3NO+ 1 227.0552 -1.8
  228.038 C11H9ClF2N+ 1 228.0386 -2.54
  228.0638 C11H9F3NO+ 1 228.0631 3.12
  240.0626 C12H9F3NO+ 1 240.0631 -1.82
  256.0334 C12H9ClF2NO+ 1 256.0335 -0.3
  292.0097 C12H10Cl2F2NO+ 1 292.0102 -1.81
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  51.0229 195217.6 21
  53.0385 9112111 999
  74.9995 1312028.5 143
  86.9996 562571.8 61
  89.0151 1748787.5 191
  102.9944 786622.8 86
  127.035 1252780.2 137
  130.0648 811692.4 88
  143.073 729387.9 79
  145.026 1107942 121
  154.0458 505808.5 55
  172.0367 2387951 261
  174.0526 637937.8 69
  192.0612 1133893.9 124
  198.0524 2258630 247
  211.06 275688.2 30
  212.0676 2335829 256
  227.0548 275799.3 30
  228.038 174310 19
  228.0638 226404.1 24
  240.0626 454207.6 49
  256.0334 336374.9 36
  292.0097 750067.7 82
//
