ACCESSION: MSBNK-MSSJ-MSJ00010
RECORD_TITLE: Isoprothiolane; ESI-ITFT; MS2; [M+H]+
DATE: 2016.01.19 (Created 2014.07.22)
AUTHORS: CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_5 MS2 data
COMMENT: [MS1] MSJ00009

CH$NAME: Isoprothiolane
CH$COMPOUND_CLASS: Non-Natural Product; Agrochemicals
CH$FORMULA: C₁₂H₁₈O₄S₂
CH$EXACT_MASS: 290.06465
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$LINK: CHEMSPIDER 36283
CH$LINK: PUBCHEM CID:39681
CH$LINK: INCHIKEY UFHLMYOGRXOCSL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8058110

AC$INSTRUMENT: LTQ Orbitap Velos (Thermofisher Scientific)
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 2.2 kV
AC$MASS_SPECTROMETRY: IONIZATION nano-ESI
AC$MASS_SPECTROMETRY: MASS_ACCURACY 3 ppm or better
AC$MASS_SPECTROMETRY: SCANNING_RANGE 291.07@hcd20.00 [50.00-300.00]

MS$FOCUSED_ION: PRECURSOR_M/Z 291.07303
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0190000000-345caa519a04634a9337
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  149.02326 54437 2
  172.97256 680091 27
  188.96743 3946115 159
  206.97805 641602 26
  221.29375 28732 1
  230.97549 13974 1
  230.98625 19945 1
  231.01417 24729928 999
  231.03082 42643 2
  231.03898 26317 1
  231.04435 16417 1
  231.04679 15205 1
  231.04955 14041 1
  231.05222 12909 1
  231.05468 12741 1
  232.01742 58584 2
  249.02495 1830133 74
  279.15898 40738 2
  291.0719 990182 40
//