MassBank Record: MSBNK-EPA-ENTACT_AGILENT001730
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001730
RECORD_TITLE: PD 0343701; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: PD 0343701
CH$NAME: DTXSID7047271
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H30N4OS
CH$EXACT_MASS: 434.2140323389
CH$SMILES: CC1=CC(CCN2CCN(CC2)C2=NSC3=CC=CC=C32)=CC2=C1NC(=O)CC2(C)C
CH$IUPAC: InChI=1S/C25H30N4OS/c1-17-14-18(15-20-23(17)26-22(30)16-25(20,2)3)8-9-28-10-12-29(13-11-28)24-19-6-4-5-7-21(19)31-27-24/h4-7,14-15H,8-13,16H2,1-3H3,(H,26,30)
CH$LINK: CAS
676116-04-4
CH$LINK: INCHIKEY
SRAQFALNAGNAQE-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:9984487
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$FOCUSED_ION: PRECURSOR_M/Z 435.2213087906
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-014i-0190000000-a778936c10644c8539cb
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
57.069877 5.660929 56
132.080776 6.458254 64
160.074348 9.239832 92
174.127726 2.601664 25
177.048095 2.219283 22
186.089998 1.339635 13
201.113473 1.4772 14
216.136948 99.999999 999
216.194463 5.057201 50
216.207039 2.821752 28
232.088266 1.197362 11
//