MassBank Record: MSBNK-EPA-ENTACT_AGILENT001337
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001337
RECORD_TITLE: SSR 240612; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: SSR 240612
CH$NAME: DTXSID2047351
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C42H52N4O7S
CH$EXACT_MASS: 756.3556707745
CH$SMILES: CN(C(C)C)C(=O)C(CC1=CC=C(CN2C(C)CCCC2C)C=C1)NC(=O)CC(NS(=O)(=O)C1C=C2C=CC(=CC2=CC=1)OC)C1=CC2OCOC=2C=C1
CH$IUPAC: InChI=1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)
CH$LINK: CAS
464930-42-5
CH$LINK: INCHIKEY
QGWIQIAWOCJRPI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:44235958
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$FOCUSED_ION: PRECURSOR_M/Z 757.3629472262
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-014i-2391000000-6984cea5f952bb342a94
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
72.080776 29.357478 293
74.096426 6.744407 67
112.112076 4.090433 40
117.069877 4.661616 46
149.059706 3.001564 29
150.054955 1.980009 19
158.06004 4.153626 41
174.09134 1.107692 11
175.038971 17.267838 172
188.143376 1.857414 18
192.06552 1.331238 13
216.138291 100.000001 999
216.194463 4.505674 45
216.219615 2.291624 22
217.142093 1.314866 13
221.026691 1.924803 19
231.14919 2.523001 25
242.153941 1.678396 16
259.144104 3.475906 34
306.11247 6.336695 63
334.107384 1.563686 15
348.15942 4.027289 40
370.07437 4.489172 44
372.264554 4.574716 45
390.169985 1.784438 17
407.196534 6.734866 67
447.227834 1.182902 11
453.184255 2.947805 29
520.316983 1.69035 16
543.158434 2.799291 27
684.273798 1.107083 11
757.362947 8.661128 86
//
system version 2.2.8-SNAPSHOT