MassBank Record: MSBNK-EPA-ENTACT_AGILENT001727
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001727
RECORD_TITLE: PD 0343701; ESI-QTOF; MS2; CE: 20; [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 20
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: splash10-0a4r-9200100000-34bc936a9983a58f92f1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
43.017596 2.171354 21
55.018938 1.144411 11
59.01251 100.000003 999
59.037662 1.565687 15
69.033246 2.629869 26
71.01251 6.126339 61
85.02816 82.131631 820
85.064546 1.386478 13
86.035985 1.009944 10
87.04381 3.016519 30
89.027098 2.609433 26
97.02816 31.192758 311
109.02816 2.22295 22
115.042748 20.968074 209
127.042748 1.750673 17
133.065888 23.165548 231
145.05197 13.576215 135
147.081539 1.820886 18
163.078481 1.523264 15
183.083567 1.717853 17
189.090761 3.502607 34
219.105348 2.292893 22
279.125135 5.40605 54
433.206756 26.140454 261
//