ACCESSION: MSBNK-MSSJ-MSJ00009
RECORD_TITLE: Isoprothiolane; ESI-ITFT; MS; Positive
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 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
//