ACCESSION: MSBNK-EPA-ENTACT_AGILENT000114
RECORD_TITLE: CI-959; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CI-959
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₅N₅O₃S
CH$EXACT_MASS: 333.0895601124
CH$SMILES: COC1=CC2C(OC(C)C)=C(SC=2C=C1)C(=O)NC1NN=NN=1
CH$IUPAC: InChI=1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)
CH$LINK: CAS 104795-68-8
CH$LINK: INCHIKEY TVVXHFWWAYXBNC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:13961743

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 334.0968365641
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4l-0190000000-e2adefd1d1d64d28849d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  86.046122 5.698576 56
  112.025386 4.207282 42
  128.093072 4.987301 49
  139.021212 1.170878 11
  154.072336 5.336808 53
  179.016127 4.074273 40
  181.031777 5.895919 58
  207.011041 100.000001 999
  207.063843 1.422788 14
  221.063077 8.120502 81
  223.077384 1.273435 12
  249.057991 12.226122 122
  264.043738 3.957488 39
  274.039322 1.299186 12
  292.049886 91.61114 915
  334.096837 9.864274 98
//