ACCESSION: MSBNK-EPA-ENTACT_AGILENT002126
RECORD_TITLE: PharmaGSID_48519; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48519
CH$NAME: DTXSID4048519
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₀BrN₅O₄
CH$EXACT_MASS: 497.0698670642
CH$SMILES: CN1C(=O)N(CC2=CN=C(NC3=CC4OCC(CO)OC=4C=C3)N=C12)C1=CC=CC=C1Br
CH$IUPAC: InChI=1S/C22H20BrN5O4/c1-27-20-13(10-28(22(27)30)17-5-3-2-4-16(17)23)9-24-21(26-20)25-14-6-7-18-19(8-14)31-12-15(11-29)32-18/h2-9,15,29H,10-12H2,1H3,(H,24,25,26)
CH$LINK: CAS 686756-87-6
CH$LINK: INCHIKEY KCIDXSZMKJKCSV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10345790

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$FOCUSED_ION: PRECURSOR_M/Z 498.0771435159
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-3019100000-762cecf2702fa06da332
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  66.033826 1.568971 15
  68.049476 3.098941 30
  95.060375 33.01095 329
  187.097823 2.241539 22
  207.076419 1.05064 10
  215.092737 7.867845 78
  216.076753 1.409675 14
  243.087652 4.645277 46
  301.129517 100.000001 999
  498.077144 14.889438 148
//