ACCESSION: MSBNK-EPA-ENTACT_AGILENT002021
RECORD_TITLE: PharmaGSID_48505; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48505
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₂ClN₅O₂
CH$EXACT_MASS: 353.0679523744
CH$SMILES: CC1NN=C2NC3C=CC(=CC=3C(=NC2=1)C1=CC=CC=C1Cl)[N+]([O-])=O
CH$IUPAC: InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
CH$LINK: INCHIKEY UVLBAPBHAHFJSY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9884915

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$FOCUSED_ION: PRECURSOR_M/Z 354.0752288261
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-0295000000-95aba857da5f50f21392
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  42.033826 2.071835 20
  43.041651 1.247915 12
  44.049476 2.59952 25
  55.029075 1.62268 16
  142.05255 1.002355 10
  154.05255 1.64578 16
  155.047799 1.033752 10
  163.054227 1.324286 13
  167.058182 1.141163 11
  168.0682 1.976612 19
  169.063449 3.903667 38
  176.049476 1.947048 19
  177.057301 2.023321 20
  178.065126 3.147877 31
  179.072951 1.534799 15
  183.068353 2.672751 26
  184.074348 1.019929 10
  186.021249 1.281389 12
  190.062933 3.498934 34
  192.07003 1.144011 11
  195.066523 12.359123 123
  196.074348 16.485212 164
  198.023079 12.644506 126
  199.029075 1.924024 19
  202.065126 1.031756 10
  203.060375 3.968278 39
  204.07003 8.271747 82
  205.076025 33.208224 331
  212.026153 1.975835 19
  213.033491 10.763814 107
  214.041803 2.037651 20
  217.076025 2.707208 27
  218.092403 1.378458 13
  219.087652 2.577787 25
  221.071427 1.384382 13
  224.024324 1.007455 10
  225.033491 2.499393 24
  229.076025 4.028385 40
  230.071274 6.409908 64
  231.080441 1.753765 17
  232.086924 5.056558 50
  237.019572 1.944966 19
  238.035951 1.597736 15
  239.036565 30.217373 301
  240.043048 3.318982 33
  243.091675 4.520591 45
  244.095477 2.114603 21
  245.107325 7.347261 73
  246.102574 7.955008 79
  251.037052 1.860077 18
  253.052702 3.691319 36
  256.086924 7.474592 74
  257.090726 1.268037 12
  258.089998 4.701916 46
  260.105648 1.038189 10
  261.113473 9.070587 90
  263.035223 3.157054 31
  264.033644 3.31609 33
  265.050873 2.431281 24
  266.047951 5.211728 52
  271.097823 4.65384 46
  272.105648 17.630098 176
  273.113473 30.532733 305
  279.068353 10.566864 105
  280.063602 12.519545 125
  281.071427 1.876734 18
  282.079252 1.010708 10
  289.108387 1.151962 11
  290.047951 12.542932 125
  292.059579 2.684094 26
  293.05885 1.25725 12
  295.074501 1.348363 13
  306.066676 1.781931 17
  307.074501 99.999998 999
  308.082326 59.417791 593
  323.069415 1.638254 16
  354.075229 3.642436 36
//