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MassBank Record: WA002375

Penicillin G; LC-ESI-Q; MS; NEG; 30 V

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

ACCESSION: 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
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  183 12 12
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  193 98 98
  194 55 55
  266 16 16
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  289 133 133
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  333 407 407
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  355 12 12
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  371 20 20
  393 12 12
//

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