MassBank Record: MSBNK-Waters-WA002375
ACCESSION: MSBNK-Waters-WA002375
RECORD_TITLE: Penicillin G; LC-ESI-Q; MS; NEG; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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: splash10-000x-0913000000-996d4fab466cda76e0f4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
114 20 20
121 31 31
133 16 16
138 16 16
140 63 63
150 12 12
158 16 16
163 20 20
165 31 31
171 27 27
172 27 27
176 27 27
183 12 12
192 999 999
193 98 98
194 55 55
266 16 16
270 12 12
289 133 133
290 27 27
291 12 12
333 407 407
334 114 114
335 43 43
355 12 12
369 12 12
371 20 20
393 12 12
//