ACCESSION: MSBNK-EPA-ENTACT_AGILENT001876
RECORD_TITLE: BPS-MPE4; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: BPS-MPE4
CH$NAME: DTXSID4058655
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₆O₄S
CH$EXACT_MASS: 340.0769297296
CH$SMILES: OC1C=CC=CC=1S(=O)(=O)C1C=CC(=CC=1)OCC1C=CC=CC=1
CH$IUPAC: InChI=1S/C19H16O4S/c20-18-8-4-5-9-19(18)24(21,22)17-12-10-16(11-13-17)23-14-15-6-2-1-3-7-15/h1-13,20H,14H2
CH$LINK: CAS 63134-33-8
CH$LINK: INCHIKEY OAHRHEHKTRXORG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14178379

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$FOCUSED_ION: PRECURSOR_M/Z 339.0696532779
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-053s-1920000000-a2c586b6b40e0de9290a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.003288 1.179235 11
  63.962449 1.99196 19
  82.996094 1.872792 18
  91.018938 14.562254 145
  92.026763 11.908874 118
  108.021678 25.387376 253
  128.063149 9.928062 99
  138.985924 2.038541 20
  139.993749 15.866502 158
  143.050238 1.900419 18
  155.988663 5.136796 51
  156.058063 31.871476 318
  183.045153 5.562496 55
  184.052978 99.999996 999
  199.040068 4.675453 46
  220.019963 3.017293 30
  247.007053 1.436374 14
  248.014878 50.97826 509
//