ACCESSION: MSBNK-EPA-ENTACT_AGILENT001580
RECORD_TITLE: PharmaGSID_48507; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48507
CH$NAME: DTXSID0048507
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₈F₂N₄O₃
CH$EXACT_MASS: 376.1346968707
CH$SMILES: CN1C(=O)C=C(OC2C=CC(F)=CC=2F)C2C=NC(NCC(C)(C)O)=NC1=2
CH$IUPAC: InChI=1S/C18H18F2N4O3/c1-18(2,26)9-22-17-21-8-11-14(7-15(25)24(3)16(11)23-17)27-13-5-4-10(19)6-12(13)20/h4-8,26H,9H2,1-3H3,(H,21,22,23)
CH$LINK: INCHIKEY KOKXXPKAPFSRCR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196436

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$FOCUSED_ION: PRECURSOR_M/Z 377.1419733224
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-1000-2689000000-18a080202243370859ec
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  39.022927 2.00791 20
  53.038577 1.68899 16
  55.054227 72.61467 725
  55.079179 1.235217 12
  59.049141 1.947891 19
  70.065126 2.006882 20
  95.060375 3.084687 30
  120.055624 1.567819 15
  127.035383 3.917 39
  135.066523 1.157281 11
  136.050538 2.607353 26
  137.050953 1.088365 10
  141.014648 21.921268 218
  146.071274 1.037506 10
  147.066523 7.525052 75
  148.050538 5.041618 50
  148.071668 4.763761 47
  148.084244 2.873413 28
  149.04713 2.383014 23
  152.049476 1.434898 14
  159.066523 1.123811 11
  160.071668 1.146473 11
  160.086924 1.915332 19
  161.058363 1.708951 17
  162.066188 2.410281 24
  162.102574 2.024531 20
  163.061437 46.608058 465
  164.045453 1.062847 10
  164.069262 2.220928 22
  166.064926 1.956824 19
  172.086924 2.920723 29
  173.082173 2.990741 29
  174.089998 1.908491 19
  175.061437 1.283295 12
  176.064337 1.614635 16
  176.081838 5.101949 50
  177.077087 5.972754 59
  178.064926 17.007563 169
  180.04419 20.010915 199
  186.089998 1.019898 10
  187.097823 2.024818 20
  189.077087 3.768294 37
  189.113473 31.887616 318
  190.097488 9.303088 92
  191.056352 10.350122 103
  200.081838 15.020192 150
  201.089663 3.517195 35
  201.113473 3.395206 33
  202.084912 46.703723 466
  202.116373 4.991538 49
  205.072002 2.753424 27
  213.113473 5.91271 59
  215.092737 37.088186 370
  216.100562 1.261461 12
  217.108387 99.999995 999
  218.116213 2.228778 22
  229.108387 2.511586 25
  231.087652 11.057169 110
  245.103302 8.463071 84
  273.058244 1.946869 19
  275.073894 5.936627 59
  276.081919 2.068074 20
  277.089544 2.538664 25
  284.070405 2.446645 24
  285.07823 31.263526 312
  287.072751 10.86204 108
  288.056766 4.242063 42
  289.054501 1.106937 11
  289.088401 1.311979 13
  290.068594 2.101623 20
  303.068808 93.6789 935
  303.130346 1.254431 12
  304.076633 81.636356 815
  304.138171 1.064034 10
  305.084458 55.918277 558
  317.084458 21.922362 219
  318.10486 2.666356 26
  327.081384 1.486938 14
  329.084458 13.563248 135
  331.100109 1.268577 12
  331.136494 1.150385 11
  342.10486 2.596876 25
  343.100109 2.835556 28
  359.131409 52.096415 520
  377.141973 4.519223 45
//