ACCESSION: MSBNK-EPA-ENTACT_AGILENT000146
RECORD_TITLE: SSR69071; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SSR69071
CH$NAME: DTXSID1047368
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₂N₄O₇S
CH$EXACT_MASS: 556.1991701365
CH$SMILES: COC1C=C(C(C)C)C2=C(C=1)S(=O)(=O)N(COC1=CC(=O)N3C=CC=C(OCCN4CCCCC4)C3=N1)C2=O
CH$IUPAC: InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3
CH$LINK: CAS 344930-95-6
CH$LINK: INCHIKEY DRZXDZYWZSKFDL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9872438

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 557.2064465882
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-08fr-0901040000-aaec330b31e200083b7f
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  112.112076 99.999996 999
  217.060769 2.436681 24
  268.063805 2.377365 23
  302.149918 15.237973 152
  557.206447 51.803605 517
//