ACCESSION: MSBNK-EPA-ENTACT_AGILENT001749
RECORD_TITLE: CI-1029; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CI-1029
CH$NAME: DTXSID8047262
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₃₇NO₄S
CH$EXACT_MASS: 483.2443294069
CH$SMILES: CC(C)(C)C1C=C(CO)C(C)=CC=1SC1C(=O)OC(CC1=O)(CCC1C=CC(N)=CC=1)C(C)C
CH$IUPAC: InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3
CH$LINK: CAS 207736-05-8
CH$LINK: INCHIKEY YDZPKVMVMXBCHP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:54687772

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 484.2516058586
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-0001900000-8e73d1f5ea8f7114edd4
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  106.065126 4.651061 46
  120.080776 1.196592 11
  327.198842 1.110415 11
  392.167876 31.649679 316
  410.178441 46.317762 462
  448.230476 30.699691 306
  466.241041 100.000002 999
  484.251606 1.67609 16
//