ACCESSION: MSBNK-EPA-ENTACT_AGILENT001746
RECORD_TITLE: CI-1029; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0002-1090300000-77f05e55d386433f9a2e
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.967534 28.411139 283
  203.089995 23.7437 237
  209.100559 2.163858 21
  218.064508 1.425135 14
  219.084909 5.699173 56
  221.100559 3.891897 38
  231.084909 3.686766 36
  249.095474 99.999999 999
  249.152298 1.755807 17
  250.099928 1.57544 15
  305.109113 15.732883 157
  482.237053 49.715456 496
//