ACCESSION: MSBNK-EPA-ENTACT_AGILENT002100
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 282.0917857097
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-691135100a79dfa59eea
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  41.014522 14.498656 144
  41.998537 100.000003 999
  42.022347 2.341517 23
  42.034923 1.289488 12
  63.962449 14.611176 145
  78.985924 23.342701 233
  94.980838 2.164102 21
  171.056386 2.131507 21
//