ACCESSION: MSBNK-EPA-ENTACT_AGILENT002099
RECORD_TITLE: Cariporide mesylate; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Cariporide mesylate
CH$NAME: DTXSID3047344
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₇N₃O₃S
CH$EXACT_MASS: 283.0990621614
CH$SMILES: CS(=O)(=O)C1=CC(=CC=C1C(C)C)C(=O)N=C(N)N
CH$IUPAC: InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
CH$LINK: CAS 159138-81-5
CH$LINK: INCHIKEY IWXNYAIICFKCTM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:178019

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

MS$FOCUSED_ION: PRECURSOR_M/Z 284.1063386131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0159-2910000000-ece6d4125cb9bfb696b7
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  41.038577 1.079559 10
  43.017841 1.301625 13
  45.033491 1.007845 10
  55.017841 1.038441 10
  61.039639 3.401134 33
  65.038577 2.780447 27
  77.038577 9.626883 96
  78.046402 3.894829 38
  78.984826 1.508046 15
  79.054227 10.626493 106
  89.038577 1.757634 17
  90.046402 17.519697 175
  91.054227 82.499453 824
  91.08996 1.593868 15
  92.062052 1.572159 15
  93.069877 3.903268 38
  102.046402 3.420008 34
  103.054227 23.017372 229
  104.062052 1.082326 10
  105.069877 25.436824 254
  106.041316 2.254441 22
  106.077702 12.175962 121
  107.049141 2.259748 22
  107.085527 5.486279 54
  109.010647 1.103928 11
  115.054227 99.999997 999
  115.099165 1.792473 17
  115.111742 1.009742 10
  116.062052 11.482497 114
  117.069877 83.49872 834
  117.114816 1.445867 14
  118.077702 21.496729 214
  119.049141 18.068682 180
  119.081504 1.480566 14
  121.064791 2.800818 27
  122.072616 1.545792 15
  125.041947 1.079649 10
  130.065126 1.474552 14
  131.049141 98.274578 981
  131.088898 1.560488 15
  133.064791 18.492023 184
  134.071274 11.787654 117
  135.026297 8.512669 85
  135.080441 3.208403 32
  136.034122 14.432967 144
  137.041947 4.226582 42
  145.064791 12.031983 120
  146.072616 4.225376 42
  146.093746 1.127822 11
  152.065423 2.566834 25
  155.016127 1.167903 11
  157.030434 1.271469 12
  161.059706 1.11724 11
  163.019869 1.027159 10
  163.075356 6.626971 66
  164.029037 12.196911 121
  165.036862 10.145023 101
  182.038259 18.44348 184
  183.011041 7.039269 70
  197.063077 1.581265 15
  225.056649 69.24508 691
  225.110793 1.124075 11
//