MassBank Record: CB000211



 Benzylpenicillin; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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

CH$NAME: Benzylpenicillin CH$COMPOUND_CLASS: Aminoacids and peptides CH$FORMULA: C16H18N2O4S CH$EXACT_MASS: 334.39686 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: PUBCHEM CID:5693 CH$LINK: INCHIKEY JGSARLDLIJGVTE-YXHCSQSYSA-N
AC$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$SPLASH: splash10-0bt9-0904001000-cab31931fa3e13ab9049 PK$NUM_PEAK: 215 PK$PEAK: m/z int. rel.int. 113.4000 117133.3594 39 113.5000 156219.5000 53 113.6000 261018.6563 89 113.7000 285978.7500 98 113.8000 251226.2188 86 113.9000 295229.3125 101 114.0000 293395.9063 100 114.1000 303313.3438 104 114.2000 250559.5469 85 114.3000 219265.6250 75 114.4000 188430.1406 64 141.8000 132301.1250 44 141.9000 192347.0313 65 142.0000 193180.4375 65 142.1000 168220.3281 57 142.2000 107174.2891 36 142.3000 107341.0234 36 159.3000 117966.7656 39 159.4000 1392015.8750 481 159.5000 2156195.5000 746 159.6000 2806200.5000 971 159.7000 2842786.0000 984 159.8000 2884497.5000 999 159.9000 2642355.2500 915 160.0000 2597977.0000 899 160.1000 2557391.0000 885 160.2000 2462592.5000 852 160.3000 2061897.0000 713 160.4000 1714622.1250 593 160.5000 635420.3750 219 160.6000 331565.3125 113 160.7000 260726.9063 89 160.8000 271186.0625 93 160.9000 271811.0625 93 161.0000 271811.0313 93 161.1000 243892.4063 83 161.2000 254934.8438 87 161.3000 246767.6406 84 161.4000 256101.5938 87 161.5000 177721.0000 60 161.6000 183346.4063 62 161.7000 180721.2344 61 161.8000 190138.5938 64 161.9000 153802.6406 52 162.0000 188638.4531 64 162.1000 153510.9688 52 162.2000 152260.8594 51 162.3000 129092.5469 43 162.4000 116216.6172 39 175.4000 396611.5938 136 175.5000 1230462.6250 425 175.6000 1529400.7500 529 175.7000 1387557.1250 480 175.8000 1690328.7500 585 175.9000 1663327.1250 575 176.0000 1519149.8750 525 176.1000 1686245.3750 583 176.2000 1503898.8750 520 176.3000 1178084.1250 407 176.4000 963610.3750 333 176.5000 407570.7500 140 176.6000 253059.7344 86 176.7000 241517.2188 82 176.8000 203181.1094 69 176.9000 229766.3906 78 177.0000 203306.1875 69 177.1000 180471.1875 61 177.2000 225099.4063 77 177.3000 163886.7031 55 177.4000 131342.6875 44 306.5000 69421.6172 23 306.6000 65004.6328 21 306.7000 78755.6250 26 306.8000 82214.1953 27 306.9000 78130.5625 26 307.0000 65254.6523 21 307.1000 90381.4375 30 307.2000 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