ACCESSION: MSBNK-BAFG-CSL23111012097
RECORD_TITLE: Linezolid; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ae9-9300000000-86284c97e84398aec148
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.0239 0.6 58
  43.0184 0.9 87
  50.0156 1.6 155
  51.0231 3.1 300
  56.0497 1.6 155
  57.0144 3.3 320
  61.0079 0.9 87
  62.0152 1.6 155
  63.0238 3.6 349
  65.0387 0.4 38
  70.0223 0.6 58
  73.0082 0.8 77
  74.0161 6.3 611
  75.0238 10.3 999
  76.0185 1.2 116
  77.0387 2.3 223
  78.0341 1.1 106
  81.0145 3.5 339
  82.0205 1.3 126
  83.0307 3.5 339
  84.0371 0.5 48
  87.0253 0.7 67
  88.0256 0.8 77
  89.0396 3.6 349
  90.0462 0.6 58
  91.0525 0.6 58
  94.0224 0.7 67
  95.03 3.1 300
  96.0349 1 96
  99.025 0.6 58
  100.0199 0.6 58
  101.0386 1.9 184
  102.0359 0.6 58
  107.0295 8.5 824
  108.0379 2.1 203
  109.0459 1.9 184
  114.0358 0.8 77
  115.0451 0.7 67
  120.0386 0.6 58
  122.0406 0.5 48
  128.0515 0.5 48
  133.0487 0.6 58
  135.0492 0.5 48
  140.0518 0.4 38
  146.0406 0.5 48
  148.0585 0.7 67
//