ACCESSION: MSBNK-BAFG-CSL23111012093
RECORD_TITLE: Linezolid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0a4j-3900000000-1f5efc8698b8db9b6489
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  43.0185 0.6 39
  45.0354 0.4 26
  51.0233 0.7 45
  56.0501 3.3 215
  57.0139 0.5 32
  62.0163 0.5 32
  63.0235 1.6 104
  65.0387 0.7 45
  74.0149 1.5 97
  75.0234 4.8 313
  76.0318 0.8 52
  77.0394 4.6 300
  78.0346 1.2 78
  81.0137 1 65
  82.0228 1.5 97
  83.0301 4.3 280
  84.0375 0.8 52
  88.0321 0.4 26
  89.039 5.4 352
  90.0402 2.2 143
  91.0562 1.4 91
  94.023 0.6 39
  95.0294 5.2 339
  96.0261 0.5 32
  96.0372 1.5 97
  97.0445 0.7 45
  98.04 1.1 71
  99.0244 1 65
  100.0187 0.7 45
  101.0394 4.5 293
  102.0358 1.5 97
  103.0544 0.9 58
  104.0496 1.7 111
  105.049 0.5 32
  107.0297 10.4 679
  108.0376 8.5 555
  109.0452 9.9 646
  110.0425 1.5 97
  111.0477 3.4 222
  114.0367 0.5 32
  115.0409 1.2 78
  115.0534 4 261
  116.0501 2.1 137
  117.0564 2.9 189
  118.0673 1.2 78
  120.0376 1.8 117
  121.0328 0.6 39
  121.0467 0.8 52
  122.0403 5.5 359
  123.047 2.5 163
  124.0551 2.1 137
  125.0405 0.5 32
  125.055 0.7 45
  126.0345 0.9 58
  127.0429 0.8 52
  128.0492 2.6 169
  129.0493 1.8 117
  130.0666 2.2 143
  131.0624 0.8 52
  133.0455 2.1 137
  134.0422 2.1 137
  135.0483 8.6 561
  136.0559 4.6 300
  137.0541 1.7 111
  139.0685 0.6 39
  140.0522 1 65
  141.0568 1.2 78
  142.0599 1.1 71
  143.0721 0.7 45
  145.0464 0.5 32
  146.0413 2.3 150
  147.0459 2 130
  148.0566 15.3 999
  149.0503 0.8 52
  150.0564 0.6 39
  150.0683 0.9 58
  151.066 1 65
  154.0424 0.4 26
  154.0713 0.5 32
  155.0587 0.9 58
  160.0565 1.2 78
  161.0673 0.6 39
  162.0722 0.6 39
  163.0635 0.6 39
  168.0665 0.5 32
  169.0741 0.8 52
  173.0532 1 65
  174.0593 0.9 58
  187.063 0.8 52
//