ACCESSION: MSBNK-Eawag-EQ320658
RECORD_TITLE: Nafcillin; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 9.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 413.1172
MS$FOCUSED_ION: PRECURSOR_M/Z 413.1177
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$SPLASH: splash10-00xr-9500000000-fbdf096e0285a04fc391
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9804 C2HS- 1 56.9804 -0.26
  57.9757 CNS- 1 57.9757 -0.23
  60.9754 CHOS- 1 60.9754 0.34
  65.0398 C5H5- 1 65.0397 1.94
  65.9985 C3NO- 1 65.9985 -0.87
  70.9836 C2HNS- 1 70.9835 0.86
  71.9915 C2H2NS- 1 71.9913 2.17
  72.9993 C2H3NS- 1 72.9992 1.25
  74.007 C2H4NS- 1 74.007 0.22
  115.0554 C9H7- 1 115.0553 0.23
  140.0507 C10H6N- 2 140.0506 1.19
  143.0502 C2H11N2O3S- 2 143.0496 3.94
  168.0458 C11H6NO- 2 168.0455 1.92
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.9804 406279 186
  57.9757 548108.2 251
  60.9754 246388.8 113
  65.0398 14123.1 6
  65.9985 73611 33
  70.9836 469470.5 215
  71.9915 146286.7 67
  72.9993 2176298.8 999
  74.007 24184.7 11
  115.0554 2008188.2 921
  140.0507 119920.8 55
  143.0502 533549.5 244
  168.0458 24267.5 11
//