MassBank Record: EQ320604



 Nafcillin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ320604
RECORD_TITLE: Nafcillin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-00di-0900000000-1e9b29becf8d78e99cfa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 0.52 70.065 C4H8N+ 1 70.0651 -1.08 87.0263 C4H7S+ 1 87.0263 -0.09 100.0394 C4H6NO2+ 1 100.0393 0.75 102.0008 C3H4NOS+ 1 102.0008 -0.4 114.0372 C5H8NS+ 1 114.0372 -0.15 115.0542 C9H7+ 1 115.0542 -0.23 117.0699 C9H9+ 1 117.0699 0.2 128.0527 C6H10NS+ 1 128.0528 -0.83 128.0619 C10H8+ 2 128.0621 -1.11 129.0698 C10H9+ 2 129.0699 -0.28 130.0414 C9H6O+ 1 130.0413 0.41 141.0698 C11H9+ 2 141.0699 -0.4 143.0492 C10H7O+ 2 143.0491 0.13 143.0855 C11H11+ 2 143.0855 0.02 145.0648 C10H9O+ 2 145.0648 -0.08 152.0619 C12H8+ 2 152.0621 -0.93 153.0699 C12H9+ 2 153.0699 0.28 154.0651 C11H8N+ 2 154.0651 -0.49 155.0603 C10H7N2+ 1 155.0604 -0.61 155.0853 C12H11+ 2 155.0855 -1.27 156.081 C11H10N+ 2 156.0808 1.24 157.0648 C11H9O+ 2 157.0648 -0.07 160.0425 C6H10NO2S+ 1 160.0427 -1.1 165.0699 C13H9+ 2 165.0699 0.02 167.0733 C12H9N+ 2 167.073 1.91 168.0573 C12H8O+ 1 168.057 1.81 169.0648 C12H9O+ 2 169.0648 0.17 169.0761 C11H9N2+ 2 169.076 0.62 170.0598 C11H8NO+ 1 170.06 -1.3 171.044 C3H11N2O4S+ 2 171.0434 3.31 181.0647 C13H9O+ 2 181.0648 -0.39 182.06 C12H8NO+ 2 182.06 0 183.044 C12H7O2+ 2 183.0441 -0.09 183.0678 C12H9NO+ 2 183.0679 -0.3 183.0808 C13H11O+ 1 183.0804 2.18 183.0915 C12H11N2+ 2 183.0917 -1.17 184.0758 C12H10NO+ 2 184.0757 0.65 196.0754 C13H10NO+ 1 196.0757 -1.48 199.0753 C13H11O2+ 2 199.0754 -0.08 209.071 C13H9N2O+ 2 209.0709 0.19 210.0789 C13H10N2O+ 2 210.0788 0.5 210.0911 C14H12NO+ 2 210.0913 -1.14 211.0866 C13H11N2O+ 2 211.0866 0.15 211.0989 C14H13NO+ 2 211.0992 -1.12 221.0704 C14H9N2O+ 1 221.0709 -2.21 223.0861 C14H11N2O+ 1 223.0866 -2.24 227.0578 C13H9NO3+ 1 227.0577 0.38 228.0654 C13H10NO3+ 1 228.0655 -0.48 239.1177 C15H15N2O+ 2 239.1179 -0.75 256.0966 C15H14NO3+ 1 256.0968 -0.9 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 55.0179 384898.5 1 70.065 227362.8 1 87.0263 661453.3 3 100.0394 259411.1 1 102.0008 228043.7 1 114.0372 1673214.8 7 115.0542 21016186 97 117.0699 268659.9 1 128.0527 399150.9 1 128.0619 1009909.6 4 129.0698 1415669.8 6 130.0414 556337.2 2 141.0698 1109241 5 143.0492 31026390 144 143.0855 1580968 7 145.0648 925185.6 4 152.0619 234902 1 153.0699 1599013.1 7 154.0651 544034.8 2 155.0603 487968.2 2 155.0853 742199.6 3 156.081 349208.8 1 157.0648 1678739.4 7 160.0425 288798.6 1 165.0699 249853.8 1 167.0733 354670.3 1 168.0573 432450 2 169.0648 1569696.5 7 169.0761 242981.5 1 170.0598 334512.6 1 171.044 214739408 999 181.0647 19062430 88 182.06 16269113 75 183.044 595772.8 2 183.0678 3422181.8 15 183.0808 223388.5 1 183.0915 1198279.4 5 184.0758 617160.2 2 196.0754 258621.4 1 199.0753 10151152 47 209.071 2050331.8 9 210.0789 4398886.5 20 210.0911 545816.3 2 211.0866 2063663.2 9 211.0989 250719.8 1 221.0704 316137.3 1 223.0861 263222.5 1 227.0578 741535.1 3 228.0654 1951701.8 9 239.1177 378975.7 1 256.0966 543547.2 2 //

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