ACCESSION: MSBNK-BAFG-CSL23111016423
RECORD_TITLE: Nafcillin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-014r-9700000000-3cc26f95aa3770e058e2
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  37.007 0.8 10
  39.0228 5.3 69
  51.0226 1.6 21
  61.0069 3.1 40
  62.0144 7.2 95
  63.0228 24.4 322
  65.0382 19.6 258
  74.0149 3.2 42
  75.0226 4.8 63
  77.0378 6.2 81
  86.0142 1.7 22
  87.022 3.1 40
  88.03 3.7 48
  89.038 58.6 773
  101.0375 1.6 21
  102.0465 0.9 11
  113.0375 5.7 75
  114.0452 8.5 112
  115.0534 75.7 999
  125.038 1.2 15
  126.0458 6.1 80
  127.053 7.2 95
  128.0604 1.9 25
  139.0535 2.3 30
  140.0478 2.4 31
  150.0465 1 13
  151.0538 1.6 21
  152.0607 5 65
  153.0561 1 13
  155.0583 1.3 17
  164.0495 1.2 15
  166.0633 0.8 10
//