ACCESSION: MSBNK-EPA-ENTACT_AGILENT000112
RECORD_TITLE: CI-959; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0a4i-1290000000-80094e0f96dbbf61529c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  86.046122 14.00894 139
  112.025386 4.937976 49
  128.094414 1.38973 13
  139.021212 4.350051 43
  151.021212 1.062553 10
  179.016127 13.12339 131
  181.030434 4.431921 44
  193.068162 2.193663 21
  207.011041 99.999998 999
  207.066523 1.830984 18
  221.063077 2.884487 28
  292.049886 2.92223 29
//