ACCESSION: MSBNK-EPA-ENTACT_AGILENT001670
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 347.1058006698
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-01r7-6697000000-57d1722fb038617e65bc
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  39.022927 1.944349 19
  52.018175 1.042046 10
  53.038577 1.181081 11
  61.007276 1.60088 15
  65.038577 37.824835 377
  66.046402 1.761966 17
  75.022927 1.060674 10
  79.041651 2.921692 29
  80.0369 1.076004 10
  80.049476 15.44024 154
  89.015254 1.516437 15
  92.049476 72.53764 724
  93.057301 19.97378 199
  94.065126 5.357196 53
  98.999604 6.320833 63
  100.005599 1.17006 11
  102.033826 1.603334 16
  104.049476 1.675763 16
  107.060375 1.061104 10
  110.999604 8.562617 85
  112.005599 1.281092 12
  112.990102 4.628938 46
  118.05255 2.270986 22
  119.060375 2.466778 24
  125.002678 1.093442 10
  126.010503 14.183824 141
  127.018328 45.076634 450
  128.026153 2.045402 20
  128.049476 1.287958 12
  129.044725 13.867929 138
  138.008673 5.566825 55
  140.024324 2.691851 26
  155.060375 1.209416 12
  165.069877 3.801582 37
  166.065126 1.675511 16
  167.072951 5.051009 50
  178.065126 1.433542 14
  179.072951 1.015099 10
  180.080776 1.923718 19
  183.091675 1.029572 10
  184.0995 1.256342 12
  192.0682 1.999995 19
  192.080776 7.361524 73
  193.076025 4.914975 49
  193.088601 5.363056 53
  194.08385 4.502349 44
  196.086924 1.262649 12
  205.077855 4.806855 48
  206.08385 1.741026 17
  210.102574 1.834855 18
  218.071274 5.883571 58
  219.079099 9.09413 90
  220.086924 46.562493 465
  221.094749 1.844298 18
  227.047799 15.596815 155
  228.044877 18.844297 188
  232.086924 1.911981 19
  233.096579 4.319999 43
  234.102574 4.377066 43
  235.097823 3.311101 33
  237.021402 1.146055 11
  239.037052 14.190077 141
  239.085527 1.220702 12
  240.044877 1.404627 14
  241.050873 5.750714 57
  253.052702 1.714613 17
  254.047951 49.023065 489
  268.063602 2.469686 24
  268.0995 2.265359 22
  269.071427 3.522154 35
  282.102574 1.445702 14
  284.118224 1.606892 16
  292.086924 1.041116 10
  294.102574 18.202946 181
  295.110399 6.025437 60
  303.066523 1.353085 13
  305.082173 1.079829 10
  309.113473 2.838036 28
  310.121298 1.049083 10
  311.129123 76.155627 760
  312.136948 3.842883 38
  317.084003 1.54048 15
  320.094902 7.25811 72
  329.071427 1.942222 19
  330.079252 7.574632 75
  347.105801 100.000003 999
//