ACCESSION: MSBNK-EPA-ENTACT_AGILENT002130
RECORD_TITLE: PharmaGSID_48519; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0002-0000900000-ad330691addc49f9fe6e
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
301.129517 1.855453 18
498.077144 100 999
//