ACCESSION: MSBNK-EPA-ENTACT_AGILENT000521
RECORD_TITLE: Penicillin VK; ESI-QTOF; MS2; CE: 20; [M+K]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Penicillin VK
CH$NAME: DTXSID7021102
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₈N₂O₅S
CH$EXACT_MASS: 350.0936424305
CH$SMILES: CC1(C)SC2C(NC(=O)COC3C=CC=CC=3)C(=O)N2C1C(O)=O
CH$IUPAC: InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)
CH$LINK: CAS 132-98-9
CH$LINK: CHEMSPIDER 6607
CH$LINK: INCHIKEY BPLBGHOLXOTWMN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:23676814

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$FOCUSED_ION: PRECURSOR_M/Z 389.0568007503
MS$FOCUSED_ION: PRECURSOR_TYPE [M+K]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-9000000000-4823644c066d3fcce0ae
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  38.963158 100 999
  230.023655 1.336315 13
  389.056801 3.989943 39
//