ACCESSION: MSBNK-Eawag-EQ01127709
RECORD_TITLE: Isoprothiolane; LC-ESI-QFT; MS2; CE: 180%; 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 11277

CH$NAME: Isoprothiolane
CH$NAME: dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈O₄S₂
CH$EXACT_MASS: 290.0647
CH$SMILES: CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C
CH$IUPAC: InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
CH$LINK: CAS 50512-35-1
CH$LINK: CHEBI 6047
CH$LINK: KEGG C11111
CH$LINK: PUBCHEM CID:39681
CH$LINK: INCHIKEY UFHLMYOGRXOCSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36283

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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318
AC$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 8.870 min

MS$FOCUSED_ION: BASE_PEAK 291.0719
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0719
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$SPLASH: splash10-053r-9000000000-3117456f97d55d0ae53c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9794 C2HS+ 1 56.9793 0.18
  61.0107 C2H5S+ 1 61.0106 0.66
  84.9743 C3HOS+ 1 84.9743 0.53
  88.9515 C2HS2+ 1 88.9514 1.33
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  56.9794 14996778 914
  61.0107 3537697.8 215
  84.9743 16384914 999
  88.9515 5434095 331
//