ACCESSION: MSBNK-Eawag-EQ00354907
RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0f6t-5900000000-b7f6d76b517e4f1b3baf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.15
  53.0385 C4H5+ 1 53.0386 -1.13
  74.9995 C3H4Cl+ 1 74.9996 -1.56
  77.0386 C6H5+ 1 77.0386 0.73
  86.9995 C4H4Cl+ 1 86.9996 -1.03
  95.0291 C6H4F+ 1 95.0292 -0.1
  95.0489 C6H7O+ 1 95.0491 -2.24
  101.0198 C5H3F2+ 1 101.0197 0.88
  109.0448 C7H6F+ 1 109.0448 0.12
  113.0398 C6H6FO+ 2 113.0397 0.84
  115.054 C9H7+ 1 115.0542 -1.87
  116.0621 C9H8+ 1 116.0621 0.3
  125.0196 C7H3F2+ 1 125.0197 -1.09
  127.0351 C7H5F2+ 1 127.0354 -2.18
  129.0568 C9H7N+ 1 129.0573 -3.51
  130.0649 C9H8N+ 1 130.0651 -1.92
  142.0654 C10H8N+ 1 142.0651 1.87
  143.0731 C10H9N+ 1 143.073 1.15
  145.0257 C7H4F3+ 1 145.026 -1.72
  151.0351 C9H5F2+ 1 151.0354 -2.09
  164.0432 C10H6F2+ 1 164.0432 -0.32
  172.0367 C8H5F3N+ 1 172.0369 -0.84
  172.0555 C11H7FN+ 1 172.0557 -1.36
  178.0462 C10H6F2N+ 1 178.0463 -0.52
  198.052 C10H7F3N+ 1 198.0525 -2.37
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.0229 603168.2 100
  53.0385 5397078.5 897
  74.9995 1338417 222
  77.0386 273152.3 45
  86.9995 285518.2 47
  95.0291 232046.3 38
  95.0489 237115.5 39
  101.0198 144305 23
  109.0448 175050.5 29
  113.0398 351319 58
  115.054 509959.8 84
  116.0621 177994.1 29
  125.0196 468436.4 77
  127.0351 980068.4 162
  129.0568 547422.4 90
  130.0649 1278658.6 212
  142.0654 215146.2 35
  143.0731 406666.3 67
  145.0257 6010337 999
  151.0351 350385.2 58
  164.0432 152359.3 25
  172.0367 286583 47
  172.0555 186443.6 30
  178.0462 652282 108
  198.052 1972344.8 327
//
