ACCESSION: MSBNK-BAFG-CSL23111012092
RECORD_TITLE: Linezolid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0a4s-5900000000-353af0037deb23cd6c12
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  43.0188 0.6 59
  51.0235 1.4 138
  56.0502 2.1 207
  57.0142 0.7 69
  62.0148 0.9 89
  63.023 1.8 178
  65.0395 0.8 79
  70.0212 0.5 49
  74.0154 2.2 217
  75.0232 5.9 583
  76.0182 0.6 59
  77.0384 4.5 445
  78.0341 1.2 118
  81.0137 1.8 178
  82.0226 1.4 138
  83.0296 4.5 445
  84.038 1.1 108
  88.0317 0.8 79
  89.0257 0.7 69
  89.0392 5.7 563
  90.0347 1.1 108
  90.046 0.9 89
  91.0554 1 98
  94.0209 0.5 49
  95.0294 4.9 484
  96.0246 0.4 39
  96.0374 1.8 178
  98.04 0.7 69
  99.0232 0.7 69
  100.0174 0.5 49
  101.0395 4.6 454
  102.033 1.1 108
  102.0459 0.7 69
  103.0549 0.9 89
  104.0497 1.2 118
  107.0298 10.1 999
  108.0231 1.3 128
  108.0374 4.9 484
  109.045 6.7 662
  110.0423 0.9 89
  111.0485 1.7 168
  114.0347 1 98
  115.0421 1.7 168
  115.0533 2.4 237
  116.0496 1.9 187
  117.0572 1 98
  118.0651 0.7 69
  120.0374 1.7 168
  121.0432 0.8 79
  122.0408 3.6 356
  123.046 1.3 128
  124.0573 1.1 108
  125.0494 0.6 59
  126.0364 0.5 49
  128.0503 3.3 326
  129.0463 0.8 79
  129.06 0.6 59
  130.0642 1 98
  133.0456 1.2 118
  134.0429 1.1 108
  135.0487 5.7 563
  136.0559 2.5 247
  137.051 0.5 49
  137.0649 0.5 49
  140.0501 0.8 79
  141.0582 0.9 89
  142.0573 1.2 118
  146.0411 2 197
  147.0484 0.8 79
  148.0562 8.7 860
  149.0531 0.7 69
  156.0669 0.5 49
  160.0539 0.6 59
  169.0774 0.5 49
  172.059 0.4 39
  187.0674 0.6 59
//