ACCESSION: MSBNK-EPA-ENTACT_AGILENT001324
RECORD_TITLE: UK-416244; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: UK-416244
CH$NAME: DTXSID0047290
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₂N₂O₃S₂
CH$EXACT_MASS: 366.1071840435
CH$SMILES: CC1=CC(=CC=C1SC)OC1=CC=C(C=C1CN(C)C)S(N)(=O)=O
CH$IUPAC: InChI=1S/C17H22N2O3S2/c1-12-9-14(5-8-17(12)23-4)22-16-7-6-15(24(18,20)21)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,20,21)
CH$LINK: CAS 402910-27-4
CH$LINK: INCHIKEY QIWQQMZFTOCFGF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9969177

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 365.0999075918
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-002f-2291000000-14408da190a5a2edd7cd
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  32.980444 1.320422 13
  61.970608 4.971571 49
  63.962449 4.751654 47
  77.965523 14.561951 145
  78.973348 2.729318 27
  79.981173 18.645758 186
  106.029837 1.267461 12
  120.045487 16.29343 162
  121.053312 1.694261 16
  122.01957 12.313144 123
  123.027395 10.015297 100
  138.014484 6.525252 65
  141.074345 1.02808 10
  148.076788 1.651787 16
  164.095512 3.701581 36
  168.996488 3.187082 31
  185.014522 2.076256 20
  208.076788 2.397739 23
  209.042393 2.59031 25
  210.05424 2.1951 21
  212.030134 1.577092 15
  214.045132 1.111034 11
  214.069594 2.974152 29
  215.049587 1.162738 11
  224.054634 1.147421 11
  225.037959 4.089193 40
  226.045784 5.198061 51
  227.053609 28.684966 286
  228.02842 1.599819 15
  228.057412 5.768736 57
  240.052229 1.429217 14
  241.060054 5.168909 51
  242.007684 1.128561 11
  242.064508 100.000002 999
  242.118652 1.03616 10
  243.048524 3.177474 31
  243.072333 13.896063 138
  257.087983 3.271619 32
  291.012138 2.686439 26
  292.010758 4.432972 44
  305.018583 7.42122 74
  306.026408 13.47454 134
  307.034233 11.543819 115
  307.070619 1.021896 10
  320.042058 5.305104 52
  365.099908 1.808062 18
//