ACCESSION: MSBNK-EPA-ENTACT_AGILENT001582
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 375.127420419
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0910000000-d4ebb6f371537765517c
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  89.003088 1.365013 13
  93.014402 1.461407 14
  103.030172 4.263593 42
  109.009516 1.572313 15
  113.02083 4.036258 40
  118.041071 1.056525 10
  127.019881 2.110212 21
  129.015745 89.850341 897
  129.058198 1.156105 11
  130.041071 1.513959 15
  133.02816 1.322257 13
  135.06762 1.456813 14
  148.028969 1.089823 10
  148.051635 15.794393 157
  175.062534 4.584689 45
  176.04655 100.000004 999
  176.095512 1.263364 12
  177.054375 3.747883 37
  185.04937 1.086353 10
  190.049624 13.763333 137
  203.057449 16.621295 166
  204.065274 1.572587 15
  213.046965 1.025318 10
  216.045288 2.228109 22
  254.037328 12.151054 121
  255.044953 1.78325 17
  261.046965 1.345484 13
  270.068428 1.557584 15
  283.06482 1.325724 13
  303.069906 1.640351 16
//