ACCESSION: MSBNK-Waters-WA002375
RECORD_TITLE: Penicillin G; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Penicillin G
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₈N₂O₄S
CH$EXACT_MASS: 334.09873
CH$SMILES: c(c3)ccc(c3)CC(=O)NC(C(=O)1)C([H])(S2)N1C(C(O)=O)C(C)(C)2
CH$IUPAC: InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
CH$LINK: CAS 113-98-4
CH$LINK: INCHIKEY JGSARLDLIJGVTE-MBNYWOFBSA-N
CH$LINK: COMPTOX DTXSID5046934

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.660 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-000x-0913000000-996d4fab466cda76e0f4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  114 20 20
  121 31 31
  133 16 16
  138 16 16
  140 63 63
  150 12 12
  158 16 16
  163 20 20
  165 31 31
  171 27 27
  172 27 27
  176 27 27
  183 12 12
  192 999 999
  193 98 98
  194 55 55
  266 16 16
  270 12 12
  289 133 133
  290 27 27
  291 12 12
  333 407 407
  334 114 114
  335 43 43
  355 12 12
  369 12 12
  371 20 20
  393 12 12
//