MassBank Record: MSJ00010



 Isoprothiolane; ESI-ITFT; MS2; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00010
RECORD_TITLE: Isoprothiolane; ESI-ITFT; MS2; [M+H]+
DATE: 2016.01.19 (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 //

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