ACCESSION: MSBNK-BAFG-CSL23111012098
RECORD_TITLE: Linezolid; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-000j-0900000000-d37119946267aa9d0162
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  43.0183 1.3 29
  44.0496 0.5 11
  45.0335 1 22
  56.0498 10 226
  75.0233 0.8 18
  77.0387 2.1 47
  78.0331 0.6 13
  83.0302 1.6 36
  84.044 0.8 18
  89.0397 2.1 47
  90.0353 0.9 20
  90.0445 0.7 15
  91.0526 1.5 33
  92.0491 0.6 13
  95.0293 1.4 31
  96.0377 0.6 13
  97.0444 1.2 27
  98.0397 0.6 13
  99.0217 0.6 13
  101.0388 2 45
  102.0352 0.8 18
  103.0555 1.7 38
  104.0502 2.1 47
  105.0548 0.5 11
  106.0638 0.5 11
  107.029 3.1 70
  108.0369 5.1 115
  109.0294 0.5 11
  109.0452 7.8 176
  110.0403 2.4 54
  110.0536 1.4 31
  111.0469 4.9 111
  112.054 0.9 20
  114.0359 0.9 20
  115.0536 7.1 160
  116.0494 7 158
  117.0588 6.5 147
  118.0655 2.5 56
  119.0566 0.5 11
  120.0354 0.8 18
  121.0458 0.8 18
  122.0402 7.9 178
  123.0484 5.3 120
  124.0558 5.5 124
  125.0516 3.1 70
  126.0331 0.6 13
  126.0593 0.5 11
  127.0531 0.9 20
  128.0513 2.3 52
  129.0586 1.6 36
  130.0643 2.7 61
  131.0597 2.2 49
  132.0667 1.1 24
  133.0414 1.1 24
  133.0783 0.8 18
  134.0397 4.6 104
  135.0481 25.8 584
  136.0384 0.5 11
  136.0557 14.4 326
  137.0574 11.3 255
  138.064 3.6 81
  139.0663 2.3 52
  140.0519 0.8 18
  141.0571 1.8 40
  142.0646 3.7 83
  143.0589 1.8 40
  143.0706 1.5 33
  144.0731 1.2 27
  145.0434 0.7 15
  145.0772 0.8 18
  146.0396 2.8 63
  147.0469 5 113
  148.0559 44.1 999
  149.0531 6.5 147
  150.0674 6.8 154
  151.0671 7.6 172
  152.0744 1.8 40
  153.0828 1.4 31
  154.0666 1.7 38
  155.0614 1.3 29
  156.0706 2.8 63
  157.0766 0.6 13
  159.0898 0.6 13
  160.0559 1.2 27
  161.0499 1.1 24
  161.0637 4.2 95
  162.0704 5.9 133
  163.0668 7.5 169
  164.0699 0.5 11
  164.0814 0.9 20
  165.0823 4.7 106
  166.0891 0.5 11
  167.0586 0.8 18
  167.0987 0.5 11
  168.0674 1.1 24
  169.0748 5.2 117
  171.0962 1 22
  172.0556 2.5 56
  173.0522 1.3 29
  174.0591 6.5 147
  175.0661 1.8 40
  176.0732 1.3 29
  177.0808 2.3 52
  179.0609 1.1 24
  181.0755 0.6 13
  183.0952 0.5 11
  187.0668 4.1 92
  188.0751 0.4 9
  189.0815 3.5 79
  191.098 1.2 27
  195.0967 1.1 24
  201.0866 0.6 13
  215.1118 0.5 11
//