ACCESSION: MSBNK-BAFG-CSL23111012089
RECORD_TITLE: Linezolid; 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$NAME: Linezolid
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₂₀FN₃O₄
CH$EXACT_MASS: 337.1438
CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)
CH$LINK: CAS 165800-03-3
CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 6.936 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 338.1511
MS$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$SPLASH: splash10-0a6r-9700000000-ab2551d64e7c6c3558e4
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  39.0233 0.4 27
  43.0179 0.8 55
  45.0338 0.4 27
  50.0166 1 69
  51.0235 2.3 160
  56.0506 1.8 125
  57.0145 2.1 146
  61.007 0.8 55
  62.0168 1.4 97
  63.0238 4 279
  64.0207 0.5 34
  64.0293 0.5 34
  65.0405 0.6 41
  70.0217 0.5 34
  74.0155 4.9 342
  75.0239 10.9 761
  76.0195 1.4 97
  76.0304 0.5 34
  77.0393 4.3 300
  78.0344 1.1 76
  81.014 3.6 251
  82.0227 1.7 118
  83.0297 5.2 363
  84.0382 0.5 34
  88.0306 1.1 76
  89.0394 6 419
  90.046 1.1 76
  91.0539 0.7 48
  92.0499 0.4 27
  94.0212 1.3 90
  95.0295 5.3 370
  96.0383 1.5 104
  97.0338 0.4 27
  98.0159 0.4 27
  98.0396 0.5 34
  99.0231 1.2 83
  100.0178 0.9 62
  101.0386 5.1 356
  102.0411 1.5 104
  104.051 0.6 41
  107.0302 14.3 999
  108.0233 0.5 34
  108.0369 3.6 251
  109.0465 5.4 377
  110.0426 0.4 27
  111.0494 0.7 48
  113.0395 0.6 41
  114.039 1.1 76
  115.045 0.6 41
  115.0557 1.2 83
  116.049 1 69
  117.0566 0.9 62
  119.0347 0.5 34
  120.0384 1 69
  121.045 0.5 34
  122.0405 2.1 146
  123.0412 0.6 41
  124.0583 0.6 41
  126.0332 0.5 34
  128.0504 1.8 125
  129.0458 1 69
  130.0669 0.6 41
  133.0442 1.1 76
  134.0435 0.9 62
  135.0502 2.1 146
  136.0555 1 69
  140.05 0.6 41
  141.0597 0.4 27
  142.0668 0.4 27
  144.04 0.5 34
  146.0411 0.7 48
  148.0571 3.6 251
  159.0513 0.4 27
//