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MassBank Record: MSBNK-EPA-ENTACT_AGILENT002363

SB281832; ESI-QTOF; MS2; CE: 20; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-EPA-ENTACT_AGILENT002363
RECORD_TITLE: SB281832; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-001i-2009000000-1ca91d83549b669b5f73
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  41.014522 19.353904 193
  41.998537 7.044954 70
  93.034389 29.976659 299
  161.05205 4.49245 44
  175.0677 9.885964 98
  281.046884 1.694109 16
  288.094249 4.729564 47
  316.125549 2.546363 25
  330.104814 6.31359 63
  331.038725 2.593383 25
  331.100063 99.999999 999
  332.104065 2.639827 26
  343.101405 6.464519 64
  344.120464 2.762739 27
  345.115713 3.91345 39
  357.068094 1.268371 12
  357.115713 33.37404 333
  359.131363 4.344676 43
  385.110628 5.223404 52
  387.126278 28.347894 283
//

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