ACCESSION: MSBNK-EPA-ENTACT_AGILENT001334
RECORD_TITLE: SSR 240612; ESI-QTOF; MS2; CE: 20; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 755.3483943228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-0000000900-37fdb94ab29f251d13a3
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  221.027788 6.483131 64
  313.1915 4.45192 44
  755.348394 100.000004 999
//