ACCESSION: MSBNK-BAFG-CSL23111016429
RECORD_TITLE: Nafcillin; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Nafcillin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₂N₂O₅S
CH$EXACT_MASS: 414.1249
CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
CH$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)
CH$LINK: CAS 147-52-4
CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.616 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 415.1322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00xu-0900000000-2cc256c57a878c5b0983
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  89.0387 3.8 14
  114.0378 3.3 12
  115.0542 228.8 862
  127.0537 6.5 24
  128.0617 4.2 15
  141.0694 3.4 12
  143.0489 177.3 668
  152.0614 4.2 15
  153.0688 4.9 18
  154.0647 4.7 17
  155.0586 3.8 14
  169.0524 5.4 20
  171.0439 265 999
  181.0651 17.8 67
  182.0598 43.3 163
  182.0817 3.7 13
  183.0679 4.8 18
  183.0908 3.4 12
  199.0737 3.1 11
  209.0702 12.1 45
  210.0781 4.6 17
//