ACCESSION: MSBNK-Eawag-EQ01060151
RECORD_TITLE: Dalapon; LC-ESI-QFT; MS2; CE: 15%; 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 10601
CH$NAME: Dalapon
CH$NAME: 2,2-Dichloropropionic acid
CH$NAME: 2,2-dichloropropanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H4Cl2O2
CH$EXACT_MASS: 141.9588347
CH$SMILES: CC(C(=O)O)(Cl)Cl
CH$IUPAC: InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
CH$LINK: CAS 75-99-0
CH$LINK: CHEBI 81859
CH$LINK: KEGG C18600
CH$LINK: PUBCHEM CID:6418
CH$LINK: INCHIKEY NDUPDOJHUQKPAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6178
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-165
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.530 min
MS$FOCUSED_ION: BASE_PEAK 140.9514
MS$FOCUSED_ION: PRECURSOR_M/Z 140.9516
MS$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: splash10-0007-4900000000-db5167616b1a6263c852
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.985 C2H2Cl- 1 60.9851 -1.61
  70.946 Cl2H- 1 70.9461 -1.2
  96.9616 C2H3Cl2- 1 96.9617 -1.24
  104.9747 C3H2ClO2- 1 104.9749 -1.4
  140.9514 C3H3Cl2O2- 1 140.9516 -1.23
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  60.985 273789.9 18
  70.946 230787.7 15
  96.9616 9470119 653
  104.9747 6517688 449
  140.9514 14481298 999
//
