ACCESSION: MSBNK-BAFG-CSL23111012104
RECORD_TITLE: Linezolid; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0a6r-7900000000-9901b9c15cf5a360eff0
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  43.0183 0.9 84
  50.0159 0.7 65
  51.0239 1.5 141
  56.0493 2.3 216
  57.014 1.5 141
  62.0159 0.9 84
  63.0238 2.9 273
  65.0383 0.5 47
  70.022 0.5 47
  73.0092 0.5 47
  74.0159 3.1 292
  75.023 6.7 631
  76.0186 0.7 65
  76.0314 0.7 65
  77.0381 4 376
  78.0332 1 94
  81.014 1.9 179
  82.0212 1.1 103
  83.0296 4.3 405
  84.0366 0.9 84
  88.0312 1 94
  89.0391 4.7 442
  90.0346 0.9 84
  90.047 0.7 65
  91.0539 1.1 103
  94.0225 0.9 84
  95.03 5.2 490
  96.0358 1.2 113
  98.0414 0.6 56
  100.0186 0.6 56
  101.0385 4.5 424
  102.0339 1.5 141
  103.0557 0.6 56
  104.0521 1.2 113
  107.0292 10.6 999
  108.0232 0.7 65
  108.0366 4.2 395
  109.0451 5.1 480
  110.0402 1.1 103
  111.0483 0.7 65
  113.0394 0.5 47
  114.0338 1 94
  115.0527 2.6 245
  116.0491 0.8 75
  117.0548 1.3 122
  118.0667 0.5 47
  120.0389 1.5 141
  122.0419 2.3 216
  123.046 0.6 56
  126.0359 0.9 84
  128.0502 1.8 169
  129.0491 0.8 75
  130.0631 0.9 84
  131.0638 0.5 47
  133.0451 1.3 122
  134.04 0.9 84
  135.048 2.4 226
  136.0563 1.3 122
  140.0507 0.7 65
  141.0587 0.7 65
  142.0653 0.6 56
  146.0407 1.7 160
  148.0556 4.7 442
  149.0518 0.5 47
  154.0581 0.4 37
//