ACCESSION: MSBNK-Eawag-EQ320659
RECORD_TITLE: Nafcillin; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0600-9300000000-976ae9913f6b5bc3f293
PK$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 0.01
  65.0396 C5H5- 1 65.0397 -0.37
  65.9985 C3NO- 1 65.9985 0.04
  70.9836 C2HNS- 1 70.9835 0.86
  71.9914 C2H2NS- 1 71.9913 1.06
  72.9993 C2H3NS- 1 72.9992 1.11
  115.0553 C9H7- 1 115.0553 0.05
  140.0506 C10H6N- 2 140.0506 0.05
  143.0501 C2H11N2O3S- 2 143.0496 3.8
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.9804 447676.3 473
  57.9757 414458 438
  60.9754 382900.6 405
  65.0396 25114.6 26
  65.9985 28117.1 29
  70.9836 668178.2 706
  71.9914 74263.9 78
  72.9993 549615.4 581
  115.0553 944367.6 999
  140.0506 31484.2 33
  143.0501 63326.6 66
//