ACCESSION: MSBNK-EPA-ENTACT_AGILENT002364
RECORD_TITLE: SB281832; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SB281832
CH$NAME: DTXSID5047324
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₁₉FN₄O₃
CH$EXACT_MASS: 406.1441187026
CH$SMILES: OCC(CO)N1C=NC(=C1C1=CC=NC(=N1)OC1C=CC=CC=1)C1C=CC(F)=CC=1
CH$IUPAC: InChI=1S/C22H19FN4O3/c23-16-8-6-15(7-9-16)20-21(27(14-25-20)17(12-28)13-29)19-10-11-24-22(26-19)30-18-4-2-1-3-5-18/h1-11,14,17,28-29H,12-13H2
CH$LINK: CAS 219790-72-4
CH$LINK: INCHIKEY ZDKIAVFEUPUCMR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9931156

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$FOCUSED_ION: PRECURSOR_M/Z 405.1368422509
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001c-2009000000-f53242dcf3a339f05d0a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.014522 31.571763 315
  41.027098 1.102183 11
  93.034389 30.10771 300
  135.056386 2.217177 22
  161.05205 1.625933 16
  175.0677 4.538799 45
  253.061866 1.025052 10
  253.089498 8.21626 82
  281.084613 10.096892 100
  330.104814 1.697088 16
  331.100063 87.387272 872
  332.104065 1.270953 12
  343.100063 11.200754 111
  345.117056 3.337527 33
  357.115713 31.477054 314
  359.131363 2.846067 28
  375.126278 14.434163 144
  387.126278 100.000005 999
  388.134103 2.068045 20
//