ACCESSION: MSBNK-BAFG-CSL23111012103
RECORD_TITLE: Linezolid; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-000j-0593000000-ecc5dbdb65911f660d3c
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  56.05 4.5 30
  98.0599 2.1 14
  124.0555 1.7 11
  135.0494 1.8 12
  148.0559 9.9 67
  149.064 8.3 56
  151.0658 4.4 29
  153.0836 2.3 15
  162.0714 4.9 33
  163.0679 12.6 85
  165.0824 5.4 36
  169.0763 8.2 55
  171.0892 3.1 21
  172.0566 1.8 12
  174.0609 5.7 38
  176.075 1.6 10
  177.0492 2.2 14
  177.0826 5.6 38
  179.0977 3.5 23
  181.0881 4.8 32
  185.1071 1.8 12
  189.0819 19.7 133
  190.0897 6.1 41
  191.0986 17.6 119
  192.1041 2 13
  195.0578 1.8 12
  195.0933 48.3 327
  196.1012 10.4 70
  197.0728 2.7 18
  197.109 7.1 48
  203.1183 1.7 11
  205.1116 1.5 10
  209.1099 19 128
  215.1177 13.8 93
  217.1137 4.7 31
  221.1081 4.1 27
  222.1052 6.1 41
  223.1238 5.4 36
  235.1249 67.1 455
  241.0993 27.8 188
  244.1407 1.7 11
  249.1302 3.7 25
  250.0987 6.1 41
  251.1124 1.5 10
  252.1145 10.4 70
  252.1516 1.9 12
  278.1305 5.2 35
  279.1161 2.4 16
  294.1614 16.4 111
  296.141 140.1 950
  297.1227 1.8 12
  338.1519 147.2 999
//