ACCESSION: MSBNK-BAFG-CSL23111012095
RECORD_TITLE: Linezolid; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-052s-1900000000-8ca1ff9ab94cf110690c
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  56.0499 3.2 117
  65.0384 0.4 14
  74.0149 0.6 22
  75.0229 1.5 55
  77.0392 2.6 95
  78.0343 0.8 29
  83.0298 2 73
  84.0379 0.4 14
  89.0391 2.9 106
  90.035 0.7 25
  90.0468 0.5 18
  91.0535 1 36
  92.0491 0.6 22
  95.0286 1.9 69
  96.0368 1.3 47
  97.0442 1 36
  98.0392 1 36
  101.039 1.9 69
  102.0391 0.6 22
  103.0539 1.4 51
  104.0507 1.6 58
  106.066 0.5 18
  107.0301 4.5 165
  108.037 6.5 238
  109.0447 7.7 282
  110.0398 1.9 69
  111.0475 3.4 124
  115.0394 0.5 18
  115.0535 3.1 113
  116.0494 5 183
  117.0561 4.3 157
  118.065 1.8 66
  120.0374 1.5 55
  121.0465 0.9 33
  122.0407 6.6 242
  123.0481 3.5 128
  124.0561 3.4 124
  125.0497 1.8 66
  126.0331 0.6 22
  126.057 0.4 14
  128.0502 2.3 84
  129.0575 1 36
  130.0654 2.6 95
  131.0623 1.1 40
  132.0689 0.7 25
  133.0458 1.1 40
  133.0743 0.4 14
  134.0414 2.6 95
  135.0483 15.3 561
  136.0558 9.6 352
  137.0275 0.4 14
  137.0577 5.9 216
  138.0704 1.1 40
  139.067 0.6 22
  140.0489 0.8 29
  141.0577 2.2 80
  142.064 2.2 80
  143.0635 1.4 51
  146.0421 2.2 80
  147.0492 3.5 128
  148.0562 27.2 999
  149.0554 2.8 102
  150.0662 3.5 128
  151.0673 2.8 102
  152.0743 1 36
  154.0444 0.5 18
  154.0666 0.6 22
  155.0609 1 36
  156.071 1.8 66
  157.073 1 36
  159.052 0.4 14
  160.0578 1.5 55
  161.0626 2.2 80
  162.0657 2.7 99
  163.0679 2.6 95
  164.0754 0.5 18
  165.0843 1.6 58
  167.0674 1.1 40
  168.0677 1 36
  169.0774 2.8 102
  172.0601 0.7 25
  173.0514 1.5 55
  174.0604 2.6 95
  175.0708 1.1 40
  176.0726 0.6 22
  177.0825 0.7 25
  179.0638 0.4 14
  187.0689 1.4 51
  189.0826 1.2 44
//