ACCESSION: MSBNK-BAFG-CSL23111016428
RECORD_TITLE: Nafcillin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-02ti-9500000000-ff60bf3fdf35407ec7fa
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  37.0074 1.3 31
  39.0229 5.9 141
  51.0227 2.4 57
  61.0075 4.8 115
  62.0149 8.3 199
  63.0227 25.8 619
  65.0382 15.4 369
  74.0144 4.5 108
  75.0224 4.7 112
  77.0378 5.7 136
  86.0143 2.8 67
  87.0223 3.8 91
  88.0298 3.3 79
  89.038 41.6 999
  101.038 1 24
  102.0462 1.1 26
  113.0379 5 120
  114.0458 6.7 160
  115.0533 36.6 878
  125.0369 1.1 26
  126.045 4.3 103
  127.0528 3.8 91
  128.0614 1 24
  139.0527 2.7 64
  140.0479 1.9 45
  141.0595 0.4 9
  150.0445 1.7 40
  151.0531 1.8 43
  152.0606 1.9 45
  153.0519 0.4 9
  154.0644 0.6 14
  155.0594 0.7 16
  164.0476 0.6 14
  166.0607 0.6 14
//