ACCESSION: MSBNK-EPA-ENTACT_AGILENT001747
RECORD_TITLE: CI-1029; ESI-QTOF; MS2; CE: 20; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 482.2370529552
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-0000900000-30b9889ef724a56444be
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
249.095474 1.643373 16
482.237053 100.000005 999
//