MassBank Record: MSBNK-Waters-WA002371
ACCESSION: MSBNK-Waters-WA002371
RECORD_TITLE: Penicillin G; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0900000000-6d8b5d001fabe7da0dc4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
114 999 999
115 74 74
116 59 59
120 12 12
126 20 20
128 43 43
130 16 16
132 20 20
139 27 27
142 27 27
143 27 27
160 286 286
161 31 31
162 20 20
176 204 204
177 20 20
189 90 90
373 94 94
374 16 16
//