ACCESSION: MSBNK-Waters-WA002372
RECORD_TITLE: Penicillin G; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-03di-0900000000-dc60a31d43ffd02ef8ac
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  100 59 59
  101 12 12
  104 16 16
  114 396 396
  115 27 27
  116 27 27
  122 12 12
  128 20 20
  130 12 12
  132 12 12
  143 16 16
  160 999 999
  161 67 67
  162 51 51
  176 686 686
  177 74 74
  189 157 157
  190 12 12
  191 12 12
  214 16 16
  217 31 31
  307 24 24
  373 90 90
  374 16 16
  375 16 16
//