ACCESSION: MSBNK-EPA-ENTACT_AGILENT002089
RECORD_TITLE: CP-457920; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CP-457920
CH$NAME: DTXSID4047254
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₇N₃O₃
CH$EXACT_MASS: 323.1269914314
CH$SMILES: CCOC1C=CC2N=CC(C(=O)NCC3C=CC=CC=3)C(=O)C=2N=1
CH$IUPAC: InChI=1S/C18H17N3O3/c1-2-24-15-9-8-14-16(21-15)17(22)13(11-19-14)18(23)20-10-12-6-4-3-5-7-12/h3-9,11,13H,2,10H2,1H3,(H,20,23)
CH$LINK: CAS 220860-50-4
CH$LINK: INCHIKEY PCVPVCFOFVFDQX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9831581

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$FOCUSED_ION: PRECURSOR_M/Z 322.1197149797
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03di-0900000000-f7b2727d4d26340208d1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  119.025086 1.245555 12
  132.032911 57.035282 569
  132.07785 1.136328 11
  133.040736 3.015179 30
  134.024752 2.745211 27
  160.027826 100.000003 999
  160.076788 2.689547 26
  160.097917 1.318801 13
  161.035651 96.542604 964
  161.084613 2.449538 24
  161.105742 1.189584 11
  294.088415 7.858397 78
//