ACCESSION: MSBNK-EPA-ENTACT_AGILENT001976
RECORD_TITLE: PD-0333941; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PD-0333941
CH$NAME: DTXSID2047307
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₂N₂O₄
CH$EXACT_MASS: 390.1579572058
CH$SMILES: CC1OC(=NC=1CCOC1=CC=CC2=C1C=CN2CCC(O)=O)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C23H22N2O4/c1-16-19(24-23(29-16)17-6-3-2-4-7-17)12-15-28-21-9-5-8-20-18(21)10-13-25(20)14-11-22(26)27/h2-10,13H,11-12,14-15H2,1H3,(H,26,27)
CH$LINK: CAS 501027-49-2
CH$LINK: INCHIKEY OMSPUVWUIHNYCS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10134976

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 391.1652336575
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9700000000-d3532fd40e7037fb01e4
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  43.017841 99.999999 999
  43.041651 3.936168 39
  43.054227 2.788227 27
  55.054227 1.9768 19
  77.038577 1.807079 18
  83.049141 8.836881 88
  104.049476 37.060588 370
  105.033491 10.324573 103
  130.065126 1.175005 11
  143.072951 1.22009 12
  144.080776 11.681402 116
  146.06004 4.507426 45
  158.06004 1.074502 10
  172.07569 2.827854 28
  186.09134 28.307023 282
  218.08117 3.600233 35
//