ACCESSION: MSBNK-Waters-WA002370
RECORD_TITLE: Penicillin G; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Penicillin G potassium salt
CH$NAME: Penicillin G
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₇KN₂O₄S
CH$EXACT_MASS: 372.05461
CH$SMILES: [K]OC(=O)C(C(C)(C)3)N(C(=O)1)C([H])(S3)C(NC(=O)Cc(c2)cccc2)1
CH$IUPAC: InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1
CH$LINK: CAS 113-98-4
CH$LINK: INCHIKEY IYNDLOXRXUOGIU-LQDWTQKMSA-M
CH$LINK: COMPTOX DTXSID7045106

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 75 V, 90 V

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

PK$SPLASH: splash10-03di-0901000000-43c4a9a95c0067740777
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  109 12 12
  111 24 24
  112 12 12
  114 999 999
  115 47 47
  116 47 47
  119 12 12
  122 20 20
  126 27 27
  128 51 51
  130 43 43
  132 59 59
  139 24 24
  142 20 20
  143 31 31
  155 16 16
  159 12 12
  160 59 59
  161 16 16
  176 31 31
  189 20 20
  236 16 16
  270 12 12
  345 12 12
  373 145 145
  374 31 31
  375 27 27
//