ACCESSION: MSBNK-Waters-WA002374
RECORD_TITLE: Penicillin G; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-002r-0908000000-9b9bfcf23e757369b866
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  100 47 47
  101 153 153
  122 39 39
  142 16 16
  159 71 71
  160 239 239
  161 20 20
  162 12 12
  176 43 43
  177 999 999
  178 98 98
  179 12 12
  194 82 82
  215 121 121
  216 20 20
  218 20 20
  307 16 16
  313 12 12
  329 24 24
  335 858 858
  336 145 145
  337 51 51
  345 27 27
  352 110 110
  353 24 24
  354 16 16
  357 12 12
  373 388 388
  374 63 63
  375 43 43
  376 12 12
  377 12 12
//