ACCESSION: MSBNK-BAFG-CSL23111012091
RECORD_TITLE: Linezolid; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-000b-0900000000-33c255ce5f1f89fcac5a
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  43.0175 0.5 11
  45.0337 0.5 11
  56.0498 6 136
  75.0227 0.6 13
  77.0389 1.4 31
  78.0322 0.5 11
  83.029 0.7 15
  89.0392 1.3 29
  91.0542 1 22
  95.0294 1.3 29
  97.0441 0.9 20
  101.0376 1.1 24
  103.0546 0.8 18
  104.049 1.9 43
  106.0664 0.8 18
  107.0297 1.6 36
  108.037 1.8 40
  109.0455 4.9 111
  110.0476 3.4 77
  111.0475 2.7 61
  112.0555 0.7 15
  115.0558 2.9 65
  116.0502 6.1 138
  117.0575 4.2 95
  118.065 2.7 61
  121.0447 0.5 11
  122.0399 4.6 104
  122.0552 0.6 13
  123.0481 4.6 104
  124.0562 6.5 147
  125.0506 3.9 88
  126.0345 0.6 13
  126.0699 0.6 13
  128.051 1.6 36
  129.0568 1.4 31
  130.0658 4.1 93
  131.0619 2.6 59
  132.0692 0.8 18
  133.0446 1.1 24
  133.0756 1.9 43
  134.0409 3.3 74
  135.0483 25 567
  136.0555 14.5 329
  137.0595 14.8 336
  138.0673 5.2 118
  139.0673 3 68
  140.0485 1 22
  141.0569 1.6 36
  142.0652 5.1 115
  143.067 3.3 74
  144.082 1.5 34
  145.0421 0.8 18
  145.075 0.9 20
  146.0405 3.2 72
  147.0487 3.5 79
  148.0563 44 999
  149.0579 12.6 286
  150.066 7.4 168
  151.0671 12 272
  152.0506 0.9 20
  152.0743 4.3 97
  153.083 3.6 81
  154.0684 1.2 27
  155.0591 0.8 18
  156.069 3.2 72
  157.0768 2.4 54
  158.0687 0.5 11
  159.0929 1 22
  160.055 1.6 36
  161.0642 4.9 111
  162.0513 0.7 15
  162.0713 9.2 208
  163.0673 13.9 315
  164.0752 2.2 49
  165.0485 0.4 9
  165.0829 12.1 274
  166.0893 0.8 18
  167.0614 0.9 20
  167.0966 0.8 18
  168.0684 2 45
  169.077 9.3 211
  170.082 1.3 29
  171.0922 1.3 29
  172.0559 3.7 84
  173.0531 1 22
  173.0662 0.7 15
  174.0594 14.1 320
  175.0667 3.1 70
  176.0724 2.4 54
  177.0812 6.7 152
  178.0901 1.2 27
  179.0608 2.1 47
  179.0997 1.6 36
  180.0836 1.1 24
  181.0881 2.6 59
  182.0827 0.5 11
  183.0913 0.7 15
  185.1058 0.5 11
  186.0727 0.5 11
  186.1046 0.5 11
  187.0676 4.9 111
  188.0726 1.5 34
  189.0824 6.3 143
  190.0914 1.2 27
  191.0983 5.3 120
  195.0931 5 113
  196.101 1.9 43
  201.0844 0.9 20
  203.0962 0.7 15
  205.0804 0.6 13
  209.1099 1.3 29
  215.1175 0.6 13
//