ACCESSION: MSBNK-BAFG-CSL23111012096
RECORD_TITLE: Linezolid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-000b-0930000000-c2e6730a69d45a6e8132
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  44.0501 0.5 12
  45.0344 0.6 14
  56.0502 7.5 180
  77.0378 0.4 9
  84.0448 0.8 19
  85.0552 0.6 14
  97.0447 0.6 14
  98.0612 1.2 28
  103.0545 0.6 14
  104.0527 0.5 12
  108.0218 0.5 12
  109.0439 1.2 28
  110.0524 0.7 16
  111.0501 1.1 26
  112.054 0.5 12
  115.0536 1.4 33
  116.0486 2.4 57
  116.0691 0.5 12
  117.0562 1.6 38
  118.0646 1.1 26
  122.0413 1.5 36
  123.0495 2.1 50
  124.0559 4 96
  125.0518 1.8 43
  126.0621 0.4 9
  127.0527 0.5 12
  128.0493 0.8 19
  129.0572 0.6 14
  130.064 1.7 40
  131.0605 2 48
  133.0751 0.8 19
  134.0388 0.6 14
  135.0478 14.6 350
  136.0549 7.5 180
  137.0603 9.3 223
  138.0666 3.1 74
  139.0659 2.2 52
  142.0652 2.8 67
  143.0673 1.9 45
  144.0789 1.7 40
  145.0813 0.8 19
  146.0386 1.5 36
  147.0501 1.7 40
  148.0564 33 792
  149.0599 16.2 389
  150.0703 6.1 146
  151.0665 11 264
  152.0748 4.9 117
  153.0835 6.5 156
  154.0677 0.8 19
  154.089 0.4 9
  155.0634 0.6 14
  156.0702 1.7 40
  157.0767 1.9 45
  158.0844 0.4 9
  159.0911 1.3 31
  161.0609 3.3 79
  162.0716 12.2 292
  163.0674 21.7 521
  164.0774 2.5 60
  165.0616 0.5 12
  165.0823 14.1 338
  166.0892 1.2 28
  167.0958 1.7 40
  168.0787 1.2 28
  169.0765 14 336
  170.0809 1.2 28
  171.0911 3.7 88
  172.0564 3.2 76
  173.0619 0.7 16
  174.0601 13.6 326
  175.0682 2.6 62
  176.0765 3.3 79
  177.0473 1.7 40
  177.0824 9.6 230
  178.0899 1.9 45
  179.0638 1.3 31
  179.0746 0.4 9
  179.0978 5.1 122
  180.0854 2.5 60
  181.087 6 144
  182.0819 0.6 14
  183.0574 0.8 19
  183.0934 0.9 21
  185.1076 2.7 64
  187.0666 5.3 127
  187.1029 0.4 9
  188.0718 0.9 21
  188.0861 0.4 9
  189.0827 16.9 405
  190.0891 4.7 112
  191.0982 19.5 468
  192.0781 0.4 9
  192.1031 1.1 26
  195.0568 1 24
  195.0938 27.6 662
  196.067 1.2 28
  196.1017 6.9 165
  197.0718 3.3 79
  197.1087 4 96
  200.09 0.4 9
  201.0895 0.5 12
  202.0908 0.7 16
  203.1011 0.6 14
  203.1213 0.4 9
  205.0791 1.2 28
  205.11 1 24
  206.0875 0.6 14
  206.1061 0.4 9
  207.0967 1 24
  208.1245 0.5 12
  209.1101 11.5 276
  215.1183 8.3 199
  217.1155 2.7 64
  221.1124 2.7 64
  222.1046 3.2 76
  223.0868 1.1 26
  223.1234 3.6 86
  233.1098 0.6 14
  234.0873 0.7 16
  234.1091 0.5 12
  235.1249 26.6 638
  236.1184 0.5 12
  238.1021 1.7 40
  239.0789 0.8 19
  239.1271 0.6 14
  241.0985 10.1 242
  244.1426 0.6 14
  246.1269 1.2 28
  249.1266 1.8 43
  250.0976 2.2 52
  251.1044 1.2 28
  252.1139 6.7 160
  252.1534 0.5 12
  253.1038 0.7 16
  253.1296 0.4 9
  278.1335 3 72
  279.1228 0.7 16
  294.1414 1 24
  294.161 6.1 146
  296.1416 40.3 967
  297.1147 0.6 14
  338.1527 41.6 999
//