ACCESSION: MSBNK-EPA-ENTACT_AGILENT000019
RECORD_TITLE: SB236057A; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SB236057A
CH$NAME: DTXSID5047320
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₃₄N₄O₃
CH$EXACT_MASS: 534.2630909811
CH$SMILES: CCN1CCC2(COC3C=C4CCN(C(=O)C5C=CC(=CC=5)C5=CC=C(C=C5C)C5=NN=C(C)O5)C4=CC2=3)CC1
CH$IUPAC: InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3
CH$LINK: CAS 180084-01-9
CH$LINK: INCHIKEY WXAKEEQOWUHGCI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10483134

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$FOCUSED_ION: PRECURSOR_M/Z 535.2703674328
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0000090000-b5c64e8634f716545219
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
535.270367 100.000001 999
//