ACCESSION: MSBNK-RIKEN_NPDepo-CB000211
RECORD_TITLE: Benzylpenicillin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe
COMMENT: SubCategory_DNP: beta-Lactams, Penicillins

CH$NAME: Benzylpenicillin
CH$COMPOUND_CLASS: Aminoacids and peptides
CH$FORMULA: C₁₆H₁₈N₂O₄S
CH$EXACT_MASS: 334.3969
CH$SMILES: CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2C1C(=O)O
CH$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$LINK: CAS 61-33-6
CH$LINK: CHEMSPIDER 5693
CH$LINK: INCHIKEY JGSARLDLIJGVTE-YXHCSQSYSA-N
CH$LINK: PUBCHEM CID:101718

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0bt9-0904001000-cab31931fa3e13ab9049
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//