MassBank Record: MSBNK-EPA-ENTACT_AGILENT000694
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000694
RECORD_TITLE: SSR146977; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: SSR146977
CH$NAME: DTXSID8047341
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C35H42Cl2N4O2
CH$EXACT_MASS: 620.268482034
CH$SMILES: CN(C)C(=O)NC1(CCN(CCCC2(CN(CCC2)C(=O)C2C=CC=CC=2)C2C=C(Cl)C(Cl)=CC=2)CC1)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C35H42Cl2N4O2/c1-39(2)33(43)38-35(28-13-7-4-8-14-28)19-23-40(24-20-35)21-9-17-34(29-15-16-30(36)31(37)25-29)18-10-22-41(26-34)32(42)27-11-5-3-6-12-27/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3,(H,38,43)
CH$LINK: CAS
264618-44-2
CH$LINK: INCHIKEY
XWPBINGFFFZAOZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:53316379
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$FOCUSED_ION: PRECURSOR_M/Z 621.2757584857
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0ue9-0340950000-f49074e71a90a9e696e9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
44.049476 1.044595 10
77.038577 1.574163 15
89.070939 1.041508 10
105.033491 28.541165 285
162.09134 8.196687 81
174.127726 1.935753 19
241.041956 3.867434 38
268.065431 45.375643 453
344.096731 1.164926 11
372.091646 1.456826 14
374.107296 3.340105 33
403.135551 99.999996 999
403.212853 2.426397 24
403.242027 1.366861 13
533.212096 53.65079 535
533.303679 1.024402 10
576.217909 9.268462 92
//
system version 2.2.8-SNAPSHOT