MassBank Record: EQ320601



 Nafcillin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ320601
RECORD_TITLE: Nafcillin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3206

CH$NAME: Nafcillin CH$NAME: (2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H22N2O5S CH$EXACT_MASS: 414.12494 CH$SMILES: CCOC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 CH$LINK: CAS 147-52-4 CH$LINK: CHEBI 7447 CH$LINK: KEGG C07250 CH$LINK: PUBCHEM CID:8982 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-JTDSTZFVSA-N CH$LINK: CHEMSPIDER 8634 CH$LINK: COMPTOX DTXSID8023343
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 415.1318 MS$FOCUSED_ION: PRECURSOR_M/Z 415.1322 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0002-0900000000-80966e1fb91b5e682c61 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 171.043 C3H11N2O4S+ 1 171.0434 -2.07 173.0963 C12H13O+ 1 173.0961 1.26 199.0753 C13H11O2+ 2 199.0754 -0.38 256.0968 C15H14NO3+ 1 256.0968 -0.08 371.1424 C20H23N2O3S+ 1 371.1424 -0.03 415.1323 C21H23N2O5S+ 1 415.1322 0.29 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 171.043 1382704.6 5 173.0963 314157.2 1 199.0753 272672736 999 256.0968 28603376 104 371.1424 818721.6 2 415.1323 7590720 27 //

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