ACCESSION: MSBNK-EPA-ENTACT_AGILENT001750
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-0006-1509400000-1041289609f4c6ac75a3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  45.033491 2.052981 20
  57.069877 1.77325 17
  71.085527 2.06316 20
  85.101177 2.13308 21
  89.059706 9.136036 91
  106.065126 36.095562 360
  120.080776 10.148414 101
  123.116827 1.002186 10
  132.080776 4.519605 45
  133.085921 5.871948 58
  161.132477 1.296421 12
  172.112076 2.641046 26
  177.036862 1.005148 10
  177.112135 2.633854 26
  186.127726 1.661239 16
  188.143376 1.240023 12
  216.123034 1.136158 11
  216.138291 1.207499 12
  219.047427 2.273565 22
  273.242421 1.227224 12
  277.088601 4.589227 45
  282.094711 1.601826 16
  308.073976 7.478541 74
  327.201522 1.611504 16
  338.154631 1.430016 14
  343.172627 1.469951 14
  361.182501 3.65969 36
  364.172962 1.692844 16
  382.147141 1.535471 15
  392.167876 100.000001 999
  392.240647 1.572441 15
  410.178441 13.409749 133
  420.235562 1.647322 16
  448.230476 34.217946 341
  466.241041 12.51008 124
//