ACCESSION: MSBNK-EPA-ENTACT_AGILENT000113
RECORD_TITLE: CI-959; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-000i-2910000000-cabe802f60c1dbcdbcfc
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  41.038577 1.054808 10
  43.029075 1.544108 15
  43.054227 1.855363 18
  58.039974 2.51528 25
  69.008339 2.033815 20
  77.038577 2.777447 27
  79.054227 1.07456 10
  86.046122 59.585446 595
  95.049141 3.238074 32
  107.049141 4.928127 49
  108.002822 2.166796 21
  112.025386 13.089981 130
  119.047799 1.828339 18
  120.056966 1.561919 15
  123.997737 2.55836 25
  129.069877 1.118848 11
  135.044056 25.438696 254
  135.997737 10.188052 101
  139.021212 100 999
  139.064808 1.407776 14
  147.997737 1.773056 17
  151.021212 49.171507 491
  153.036862 1.335081 13
  163.021212 3.923072 39
  163.992652 2.305656 23
  165.036862 1.041048 10
  166.008302 2.324709 23
  178.044687 3.406704 34
  179.016127 38.710488 386
  181.030434 1.648843 16
  191.987566 8.563824 85
  207.011041 57.651912 575
//