MassBank Record: MSJ00009



 Isoprothiolane; ESI-ITFT; MS; Positive 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00009
RECORD_TITLE: Isoprothiolane; ESI-ITFT; MS; Positive
DATE: 2016.01.19 (2014.07.22)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_5 MS1 data
COMMENT: [MS2] MSJ000010

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$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 [50.00-390.00]
PK$SPLASH: splash10-0006-0095000000-6bcdb2b189857f1c523c PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 282.13838 46832 3 284.29474 106511 7 285.13582 57472 4 286.12539 63430 4 286.60496 69952 4 289.0217 49916 3 291.05534 88112 5 291.07187 16319531 999 291.08559 89512 5 291.09181 81990 5 291.12183 26276 2 292.07538 1807586 111 292.12516 105232 6 293.06762 1275843 78 293.13305 177858 11 293.17853 65654.3 4 293.6348 38267 2 294.07105 138577 8 295.1943 106376 7 296.50946 74491 5 298.00815 94168 6 299.00573 31897 2 300.62076 46030 3 301.14088 27341 2 302.05649 28939 2 306.14084 31877 2 308.15417 97248 6 310.0453 986685 60 310.16959 79298 5 310.54695 251875 15 311.0428 158802 10 311.15159 89567 5 313.05379 5782337 354 313.16674 94968 6 314.05744 627548 38 315.04963 429885 26 316.05289 41320 3 317.53303 513540 31 318.03461 131164 8 318.53036 69231 4 319.03164 482914 30 319.05066 63180 4 319.53336 119692 7 320.02933 235706 14 320.53087 54968 3 321.02723 46913 3 329.02778 1691603 104 330.03143 185268 11 331.02451 174365 11 338.34173 60044 4 //

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