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
//