MassBank Record: MSBNK-Waters-WA002372
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
//