MassBank Record: MSBNK-EPA-ENTACT_AGILENT001728
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001728
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 433.2067558872
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0a4i-9100000000-6612282e67a8ab5714e2
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
41.039674 1.159031 11
43.018938 2.182323 21
57.034588 7.831264 78
59.01251 99.999999 999
59.037662 1.942766 19
59.050238 1.30777 13
69.034588 13.815771 138
71.01251 4.421099 44
79.018938 4.374993 43
81.033246 1.761873 17
85.02816 35.718862 356
97.02816 11.126861 111
105.070974 2.240771 22
133.065888 17.497904 174
143.086624 1.271793 12
159.081539 1.289758 12
163.075111 3.194403 31
189.090761 1.204368 12
201.115913 11.205988 111
433.206756 2.715959 27
//