ACCESSION: MSBNK-BAFG-CSL23111012101
RECORD_TITLE: Linezolid; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-052s-1900000000-92304d485b51f0c01146
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  43.0177 0.8 37
  56.0501 4 185
  57.0143 0.4 18
  62.0168 0.4 18
  63.0235 1 46
  65.0387 0.5 23
  74.0155 1.2 55
  75.0235 3.2 148
  77.0388 3.9 181
  78.0338 0.7 32
  81.0132 0.8 37
  82.0203 0.8 37
  83.0294 3 139
  84.0371 0.8 37
  89.0386 4.9 227
  90.0335 0.9 41
  90.0457 1.1 51
  91.0546 1.1 51
  92.0486 0.4 18
  95.0295 3.4 157
  96.0361 1.3 60
  97.0448 0.9 41
  98.0384 1.4 65
  99.0236 0.6 27
  101.0389 4 185
  102.0339 1 46
  102.0444 0.4 18
  103.0556 1.6 74
  104.0492 1.8 83
  107.0295 7.1 329
  108.0372 8.1 376
  109.0308 1 46
  109.0453 8.7 404
  110.041 2.6 120
  111.0472 3.2 148
  114.0373 1.1 51
  115.0532 5.1 236
  116.0503 4.6 213
  117.057 3.5 162
  118.0647 1.7 78
  120.0365 1.6 74
  121.0326 0.5 23
  121.045 1.2 55
  122.0399 7 325
  123.0463 3.7 171
  124.0558 2.3 106
  125.0515 1.7 78
  126.0373 0.9 41
  127.0394 0.5 23
  128.0498 3.7 171
  129.0449 1.1 51
  129.0608 0.5 23
  130.0659 2.3 106
  131.0604 0.9 41
  132.0687 0.5 23
  133.0466 1.4 65
  134.0416 2.5 116
  135.0482 14.2 659
  136.0563 8.2 381
  137.0508 2.8 130
  137.0648 1.7 78
  138.0707 0.5 23
  139.0681 0.5 23
  140.0498 0.9 41
  141.0575 1 46
  142.06 1.9 88
  143.0671 1 46
  145.0444 0.6 27
  145.079 0.5 23
  146.0413 2.5 116
  147.0463 2.3 106
  148.0564 21.5 999
  149.0464 0.5 23
  149.0579 1.4 65
  150.0561 0.5 23
  150.0677 1.2 55
  151.0673 2 92
  152.0772 0.9 41
  155.0627 1.1 51
  156.0674 0.6 27
  160.0531 1.2 55
  161.0654 2 92
  162.0696 1.3 60
  163.0674 1.4 65
  165.0816 0.4 18
  168.0642 0.5 23
  169.0778 1.9 88
  172.0575 0.7 32
  173.052 0.8 37
  174.0635 1 46
  175.0648 0.6 27
  177.0806 0.5 23
  186.0661 0.6 27
  187.0672 1.1 51
//