ACCESSION: MSBNK-BAFG-CSL23111012094
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$SPLASH: splash10-0002-0930000000-45f5c3369573b792a440
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  43.018 0.5 13
  44.049 0.6 16
  56.05 8 223
  72.0443 0.6 16
  84.0456 0.9 25
  85.0518 0.6 16
  98.0598 1.7 47
  108.0372 0.4 11
  109.0444 0.7 19
  111.0461 0.7 19
  115.0558 1.1 30
  116.0501 1.1 30
  116.068 0.4 11
  117.0586 1 27
  122.0404 0.7 19
  123.0482 0.7 19
  123.0608 0.4 11
  124.0569 3.4 95
  125.0533 1.3 36
  128.053 0.4 11
  130.0648 0.9 25
  131.0608 1.5 41
  131.0719 0.5 13
  133.0785 0.9 25
  134.0406 0.6 16
  135.0486 8.6 240
  136.056 5.1 142
  137.0601 6.7 187
  138.0689 2 55
  139.0682 1.9 53
  142.0652 1.9 53
  143.0685 2.4 67
  144.0821 1.5 41
  145.0785 0.6 16
  146.04 0.6 16
  147.0524 0.8 22
  147.0914 0.7 19
  148.0567 29.3 819
  149.0632 18.7 523
  150.0698 7.3 204
  151.0669 11.6 324
  152.0566 0.6 16
  152.0752 5 139
  153.083 8.1 226
  154.0642 0.8 22
  154.0909 0.5 13
  155.0697 0.5 13
  156.0687 2.1 58
  157.0768 1.7 47
  158.0881 0.7 19
  159.093 1.1 30
  160.0555 0.5 13
  161.0612 2.7 75
  162.0724 11.6 324
  163.0681 25.2 705
  164.0768 2.9 81
  165.0831 14.9 416
  166.0899 0.6 16
  167.0975 2 55
  168.0782 0.9 25
  169.0771 17 475
  170.0863 1.9 53
  171.0932 4.3 120
  172.0561 3 83
  173.0674 0.5 13
  174.0604 14.6 408
  175.0662 3.1 86
  176.0756 4 111
  177.0472 2.5 69
  177.0842 9.4 263
  178.0912 1.1 30
  179.0651 2 55
  179.1001 7.3 204
  180.0887 2.1 58
  181.0882 10.6 296
  182.0849 1 27
  185.1088 3.3 92
  186.0927 1 27
  187.0694 6.2 173
  187.1231 0.5 13
  188.0767 1.2 33
  189.0836 19.2 537
  190.0904 9.1 254
  191.099 26.8 749
  192.0775 0.7 19
  192.1059 1.7 47
  194.0857 1.1 30
  195.0589 1.6 44
  195.0932 35.7 999
  196.0735 0.4 11
  196.1021 10.6 296
  197.0742 4.7 131
  197.1093 6.2 173
  200.0876 0.7 19
  201.0845 0.9 25
  202.0932 0.6 16
  203.118 1 27
  205.0812 1.5 41
  205.1141 1 27
  206.0818 0.6 16
  206.1064 0.6 16
  207.0942 1.1 30
  208.1157 1.1 30
  209.1107 16.3 456
  215.1192 11 307
  217.1156 3.6 100
  221.1097 3 83
  222.1055 4.6 128
  223.091 1.7 47
  223.1224 5.1 142
  233.1099 0.5 13
  235.0881 1 27
  235.1256 26 727
  236.1153 0.7 19
  238.0999 2.3 64
  239.118 0.9 25
  241.0992 11.7 327
  244.1479 1.7 47
  246.1194 0.6 16
  249.1257 3.1 86
  250.1006 2.1 58
  250.132 0.6 16
  251.1095 1.6 44
  252.1148 8.9 249
  252.1522 0.5 13
  253.1331 0.7 19
  278.1348 3.2 89
  279.1099 0.9 25
  294.1603 3.6 100
  296.1422 23.3 652
  297.1244 0.6 16
  338.1502 8.3 232
//