ACCESSION: MSBNK-BAFG-CSL23111016435
RECORD_TITLE: Nafcillin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-014i-6900000000-2c83d91c3fb9c05bb51b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.0228 4 31
  61.0072 2.9 23
  62.0144 5.1 40
  63.0227 19.1 151
  65.0382 23 182
  74.0148 2 15
  75.0224 3.9 30
  77.0378 7 55
  87.0221 2.6 20
  88.0294 3.6 28
  89.0381 69.9 555
  101.0374 1.5 11
  102.0461 1.5 11
  113.0377 4.4 34
  114.0454 10.4 82
  115.0535 125.8 999
  125.0377 1.3 10
  126.046 6 47
  127.0532 11.7 92
  128.0613 3.3 26
  139.0529 3 23
  140.0485 3 23
  143.0485 1.3 10
  151.0528 2 15
  152.0475 1.5 11
  152.0599 4.4 34
  154.0644 2.1 16
  155.059 2.1 16
//