ACCESSION: MSBNK-Eawag-EQ00348207
RECORD_TITLE: Ethephon; 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 3482

CH$NAME: Ethephon
CH$NAME: 2-chloroethylphosphonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂H₆ClO₃P
CH$EXACT_MASS: 143.9743084
CH$SMILES: C(CCl)P(=O)(O)O
CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)
CH$LINK: CAS 16672-87-0
CH$LINK: CHEBI 52741
CH$LINK: KEGG C18399
CH$LINK: PUBCHEM CID:27982
CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26031

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169
AC$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 1.051 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 144.9816
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$SPLASH: splash10-0002-9000000000-c35920a5533001ab968f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.0335 C2H5O+ 1 45.0335 -0.46
  46.9681 OP+ 2 46.9681 0.42
  62.963 O2P+ 2 62.963 -0.23
  62.9996 C2H4Cl+ 2 62.9996 0.05
  64.9787 H2O2P+ 2 64.9787 -0.06
  95.9972 C2H5ClO2+ 2 95.9973 -0.24
  98.9842 CH4ClO3+ 1 98.9843 -1.88
  109.0049 C2H6O3P+ 1 109.0049 -0.13
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  45.0335 122469 25
  46.9681 74223.7 15
  62.963 98558.7 20
  62.9996 527009.9 107
  64.9787 651861.3 133
  95.9972 71293.8 14
  98.9842 4879027 999
  109.0049 658368.1 134
//