ACCESSION: MSBNK-EPA-ENTACT_AGILENT001338
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-03k9-1079000000-792bfabb94af881bad0b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  41.998537 4.665522 46
  58.029837 12.147507 121
  97.016927 1.424147 14
  112.113173 3.383344 33
  157.065888 5.618263 56
  201.079527 1.153403 11
  216.175773 1.614614 16
  221.027098 78.588102 785
  222.0309 3.148267 31
  236.037345 4.769244 47
  269.202322 4.241855 42
  270.189709 1.186978 11
  285.197237 1.020237 10
  313.134637 1.592956 15
  313.192152 99.999999 999
  313.255717 1.222419 12
  314.194794 6.524524 65
  354.07921 2.299135 22
  386.281301 7.752394 77
  755.348394 11.299146 112
//