ACCESSION: MSBNK-EPA-ENTACT_AGILENT001772
RECORD_TITLE: (2S,3S)-3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: (2S,3S)-3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid
CH$NAME: DTXSID3047261
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₅NO₃S
CH$EXACT_MASS: 265.0772640828
CH$SMILES: CC(CC)C(C(O)=O)N1SC2C=CC=CC=2C1=O
CH$IUPAC: InChI=1S/C13H15NO3S/c1-3-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-14/h4-8,11H,3H2,1-2H3,(H,16,17)
CH$LINK: CAS 177785-47-6
CH$LINK: INCHIKEY FUSYFEXGXRDJNB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:462368

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 40

MS$FOCUSED_ION: PRECURSOR_M/Z 266.0845405345
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0fr6-9600000000-74944b3fe25d524b0755
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  39.022927 2.046032 20
  41.038577 99.999998 999
  41.059706 2.022976 20
  43.054227 1.946553 19
  45.033491 4.624448 46
  55.054227 2.669896 26
  59.049141 1.53917 15
  67.054227 2.190067 21
  69.069877 58.837203 587
  73.064791 3.252572 32
  80.049476 1.246708 12
  105.033491 6.814107 68
  109.010647 16.240791 162
  134.005896 9.054955 90
  135.997737 6.103874 60
  137.005562 3.656078 36
  152.016461 91.205855 911
  152.062052 1.180146 11
  164.016461 5.227035 52
//