ACCESSION: MSBNK-Eawag-EQ01140003
RECORD_TITLE: Sulfallate; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11400

CH$NAME: Sulfallate
CH$NAME: 2-chloroprop-2-enyl N,N-diethylcarbamodithioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₄ClNS₂
CH$EXACT_MASS: 223.0256
CH$SMILES: CCN(CC)C(=S)SCC(=C)Cl
CH$IUPAC: InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3
CH$LINK: CAS 95-06-7
CH$LINK: CHEBI 82218
CH$LINK: KEGG C19096
CH$LINK: PUBCHEM CID:7216
CH$LINK: INCHIKEY XJCLWVXTCRQIDI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6946

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-250
AC$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 10.804 min

MS$FOCUSED_ION: BASE_PEAK 306.1032
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0329
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 3.11.0.1

PK$SPLASH: splash10-00kr-9700000000-c4ff0c13090d25b543af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9902 CH2NS+ 1 59.9902 -0.28
  72.0807 C4H10N+ 1 72.0808 -0.72
  74.9996 C3H4Cl+ 1 74.9996 -0.54
  88.0215 C3H6NS+ 1 88.0215 -0.31
  116.0528 C5H10NS+ 1 116.0528 -0.07
  150.9433 C4H4ClS2+ 1 150.9437 -3.11
  152.0293 C5H11ClNS+ 1 152.0295 -1.74
  188.0563 C8H14NS2+ 1 188.0562 0.23
  224.033 C8H15ClNS2+ 1 224.0329 0.35
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.9902 2275895.2 175
  72.0807 53470.3 4
  74.9996 177465.1 13
  88.0215 12981147 999
  116.0528 11046212 850
  150.9433 140837.3 10
  152.0293 96561.8 7
  188.0563 1089751.2 83
  224.033 1011251.1 77
//