MassBank Record: MSBNK-Waters-WA002374
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
//