ACCESSION: MSBNK-EPA-ENTACT_AGILENT001675
RECORD_TITLE: Vatalanib; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Vatalanib
CH$NAME: DTXSID5049073
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₅ClN₄
CH$EXACT_MASS: 346.0985242181
CH$SMILES: ClC1C=CC(=CC=1)NC1=NN=C(CC2C=CN=CC=2)C2C=CC=CC=21
CH$IUPAC: InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
CH$LINK: CAS 212141-54-3
CH$LINK: INCHIKEY YCOYDOIWSSHVCK-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 345.0912477664
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-5953000000-514f0194558e0310b85e
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  34.969401 62.05354 619
  40.006697 1.31655 13
  65.014522 1.780045 17
  76.019273 2.901519 28
  78.034923 31.701674 316
  92.050573 38.756158 387
  93.045822 2.262189 22
  98.988125 1.268682 12
  99.000701 1.175006 11
  102.034923 36.944419 369
  103.030172 9.460888 94
  111.000701 15.074709 150
  115.030172 7.506234 74
  116.037997 2.648549 26
  117.033246 1.259678 12
  117.045822 13.893997 138
  125.003775 4.228439 42
  126.0116 16.421507 164
  127.030172 8.969881 89
  131.048896 2.524206 25
  141.045822 1.412045 14
  142.041071 23.618832 235
  151.006849 99.999999 999
  151.055324 1.316991 13
  156.056721 2.063194 20
  190.041071 1.775032 17
  190.053647 1.273266 12
  191.050726 1.933765 19
  193.077122 1.955818 19
  205.077122 3.538092 35
  206.049049 1.359266 13
  206.061625 1.034524 10
  208.088021 3.193846 31
  209.059948 1.253456 12
  212.025421 1.028314 10
  215.048896 1.938613 19
  216.033399 1.033342 10
  216.056721 7.638195 76
  217.0538 3.720158 37
  218.036473 2.413307 24
  218.072371 17.590716 175
  227.025574 1.0697 10
  227.03815 2.4464 24
  230.074201 1.537413 15
  231.06762 1.70317 17
  231.080196 1.421243 14
  232.088021 1.011698 10
  233.0851 1.106729 11
  235.09892 1.410219 14
  238.030325 3.9902 39
  239.03815 1.40422 14
  241.05197 2.534885 25
  242.049049 3.053193 30
  250.017748 5.432022 54
  252.033399 59.35097 592
  265.041224 1.459885 14
  267.056874 2.745029 27
  279.092772 1.848026 18
  280.088021 2.829289 28
  282.103671 5.869692 58
  291.06945 1.247737 12
  293.095846 1.001141 10
  306.067773 1.337237 13
  306.091095 7.317798 73
  307.09892 9.006957 89
  308.106745 16.895036 168
  309.091248 2.292168 22
  309.11457 7.383998 73
  314.049049 1.263997 12
  316.064699 4.600652 45
  317.072524 1.069575 10
  318.080349 3.521129 35
  328.064699 2.245582 22
  341.059948 3.00184 29
  342.067773 1.189775 11
  343.075598 19.508734 194
  344.083423 2.920995 29
  345.091248 19.021696 190
//