ACCESSION: MSBNK-BAFG-CSL23111012100
RECORD_TITLE: Linezolid; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0002-0900000000-c2ea81cf6c30895286e2
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  43.0187 0.8 17
  44.05 0.5 11
  45.0334 0.5 11
  56.0499 10.7 239
  72.0431 0.5 11
  84.0469 0.8 17
  85.0526 0.6 13
  89.0382 0.5 11
  91.0555 0.8 17
  103.0548 0.8 17
  104.0493 0.8 17
  109.045 3 67
  110.0493 1.7 38
  111.0491 1.8 40
  112.0554 0.5 11
  115.0546 3.2 71
  116.0497 3.2 71
  117.0566 2.5 55
  118.0657 1.6 35
  122.0395 3.7 82
  123.0485 2.4 53
  124.0563 4.7 105
  125.0522 3 67
  126.0653 1.2 26
  128.0508 1.2 26
  129.0557 0.6 13
  130.0654 2.7 60
  131.0615 2.3 51
  132.0673 0.5 11
  132.0797 0.5 11
  133.0755 1.4 31
  134.0414 2.2 49
  135.0487 18.6 416
  136.0559 10.4 232
  137.0625 12.7 284
  138.0583 2.1 47
  138.0715 2.5 55
  139.0673 3.4 76
  140.0734 0.5 11
  141.059 0.5 11
  142.0663 4.4 98
  143.0617 2.9 64
  144.081 1.8 40
  145.0747 1.1 24
  146.0413 2.5 55
  147.0479 1.4 31
  147.091 0.8 17
  148.0566 44.6 999
  149.059 17.6 394
  150.0713 8.3 185
  151.0671 13.2 295
  152.0514 0.7 15
  152.0749 6 134
  153.0576 0.7 15
  153.0828 7.3 163
  154.0665 1.5 33
  155.0599 1.2 26
  156.07 3.5 78
  157.0773 1.9 42
  158.0847 0.5 11
  159.0936 1.4 31
  160.0547 0.7 15
  160.0696 0.5 11
  161.0622 3.3 73
  162.0722 13.8 309
  163.0677 21.1 472
  164.0751 2.8 62
  165.0837 17.4 389
  166.0927 0.7 15
  167.0966 1.5 33
  168.0697 0.9 20
  168.0838 0.8 17
  169.0771 13.7 306
  170.0839 1.5 33
  171.0944 3.2 71
  172.0573 3.5 78
  173.066 0.9 20
  174.0594 17.8 398
  175.0689 3.4 76
  176.0764 3.4 76
  177.0482 1 22
  177.0834 10.2 228
  178.0914 1.4 31
  179.062 2.5 55
  179.0986 4.4 98
  180.0832 2.1 47
  181.0884 6.3 141
  182.0877 0.9 20
  183.0944 0.8 17
  185.1115 1.9 42
  186.0954 0.5 11
  187.0673 4.4 98
  188.0751 1.5 33
  189.0839 11 246
  189.1111 0.5 11
  190.0945 4.7 105
  191.0989 17.1 383
  192.0769 0.8 17
  192.1081 0.7 15
  194.0876 0.8 17
  195.0929 13.3 297
  196.1008 4.2 94
  197.0747 1.9 42
  197.1065 2.1 47
  201.0805 0.9 20
  203.1002 0.7 15
  205.1134 0.8 17
  207.0955 0.8 17
  208.1167 0.5 11
  209.1096 6 134
  215.1202 2.8 62
  217.1138 1.9 42
  221.106 0.5 11
  221.1168 0.5 11
  222.1248 0.7 15
  223.0955 0.6 13
  223.1255 0.5 11
  235.1239 4.2 94
  238.0992 1 22
  241.0972 1.7 38
  251.1136 1.2 26
  252.1149 2.8 62
  278.1342 1.1 24
  296.1367 1.5 33
//