ACCESSION: MSBNK-EPA-ENTACT_AGILENT001577
RECORD_TITLE: PharmaGSID_48507; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-004i-0009000000-4dee540d23fed5bc6ffd
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  129.015745 2.180502 21
  317.085556 24.360489 243
  375.12742 100.000001 999
//