MassBank Record: MSBNK-EPA-ENTACT_AGILENT001135
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001135
RECORD_TITLE: SR271425; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: SR271425
CH$NAME: DTXSID8047347
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H27N3O3S
CH$EXACT_MASS: 413.1773124804
CH$SMILES: COC1C=CC2SC3C(=C(C=CC=3CNC=O)NCCN(CC)CC)C(=O)C=2C=1
CH$IUPAC: InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)
CH$LINK: CAS
155990-20-8
CH$LINK: INCHIKEY
GWLFIMOOGVXSMZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:9909677
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$FOCUSED_ION: PRECURSOR_M/Z 412.1700360287
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0006-9031000000-510ed1c776485007df41
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
41.998537 100.000003 999
42.022347 1.944303 19
42.034923 1.136674 11
44.014187 26.886799 268
72.045487 5.39382 53
174.043476 1.034281 10
213.000231 1.058115 10
213.01799 1.166544 11
226.029837 4.211061 42
235.051301 4.104152 41
240.012473 10.52891 105
240.041465 2.917683 29
251.037662 1.305777 13
253.020298 1.492777 14
254.028123 5.201284 51
255.035948 4.623048 46
264.054041 9.942969 99
265.020298 1.308167 13
321.160852 1.327117 13
339.090092 1.187623 11
340.103968 1.369904 13
340.125097 6.447513 64
355.148572 6.385885 63
//