ACCESSION: MSBNK-EPA-ENTACT_AGILENT001581
RECORD_TITLE: PharmaGSID_48507; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-014i-0209000000-231325558edc067d53ce
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  103.030172 1.564596 15
  129.015745 29.941616 299
  176.04655 7.620482 76
  203.057449 1.230517 12
  204.065274 1.074321 10
  254.035985 2.197524 21
  270.068428 3.300494 32
  290.074657 4.070173 40
  297.079327 2.130179 21
  303.069906 5.841086 58
  317.085556 100 999
  318.088415 1.520711 15
  375.12742 19.801558 197
//