ACCESSION: MSBNK-Waters-WA002373
RECORD_TITLE: Penicillin G; LC-ESI-Q; MS; POS; 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 POSITIVE
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$SPLASH: splash10-0imi-0901000000-d08b159a0e39e099af02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  100 313 313
  101 298 298
  104 16 16
  114 39 39
  116 16 16
  122 55 55
  142 20 20
  160 999 999
  161 71 71
  162 43 43
  176 654 654
  177 90 90
  178 12 12
  201 16 16
  214 31 31
  217 16 16
  307 24 24
  329 16 16
  335 114 114
  336 27 27
  373 184 184
  374 31 31
  375 27 27
//