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MassBank Record: WA002370

Penicillin G; LC-ESI-Q; MS; POS; 75 V, 90 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA002370
RECORD_TITLE: Penicillin G; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Penicillin G potassium salt
CH$NAME: Penicillin G
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H17KN2O4S
CH$EXACT_MASS: 372.05461
CH$SMILES: [K]OC(=O)C(C(C)(C)3)N(C(=O)1)C([H])(S3)C(NC(=O)Cc(c2)cccc2)1
CH$IUPAC: InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1
CH$LINK: CAS 113-98-4
CH$LINK: INCHIKEY IYNDLOXRXUOGIU-LQDWTQKMSA-M
CH$LINK: COMPTOX DTXSID7045106

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 75 V, 90 V

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

PK$SPLASH: splash10-03di-0901000000-43c4a9a95c0067740777
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  109 12 12
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  143 31 31
  155 16 16
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  375 27 27
//

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