ACCESSION: MSBNK-BAFG-CSL2311106951
RECORD_TITLE: Nevirapine; 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$NAME: Nevirapine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₄N₄O
CH$EXACT_MASS: 266.1168
CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12
CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
CH$LINK: CAS 129618-40-2
CH$LINK: INCHIKEY NQDJXKOVJZTUJA-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 7.301 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 267.124
MS$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$SPLASH: splash10-004i-0490000000-a1d81a37145214de22fe
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  78.0359 12 21
  80.0523 85.7 153
  93.0456 6.4 11
  105.0442 11.5 20
  107.0608 87.8 157
  108.0683 15.6 28
  121.0399 6.7 12
  131.0602 20.3 36
  134.0703 6.3 11
  143.0595 8.9 15
  144.0676 18.3 32
  145.0754 10.7 19
  146.0709 5.8 10
  147.0914 6.2 11
  158.0706 7.5 13
  159.0545 12.6 22
  160.0629 15.4 27
  161.0705 37.6 67
  170.0715 13.1 23
  171.0789 13.9 24
  173.0704 5.7 10
  181.0672 5.8 10
  182.0712 36.5 65
  183.0787 29.5 52
  184.0871 96.2 172
  185.0608 14.1 25
  196.0858 8.2 14
  197.0825 87.1 156
  198.09 171.6 308
  199.0723 14 25
  199.0973 8.7 15
  207.0788 8.7 15
  208.0795 8.7 15
  209.0819 11.6 20
  210.0669 51 91
  211.0726 17.7 31
  211.0957 17.1 30
  212.0792 21.4 38
  212.1101 7.7 13
  221.0902 7.6 13
  222.1016 12.1 21
  223.0977 26.4 47
  224.1065 15.7 28
  225.0774 73.2 131
  226.0852 556.3 999
  227.0928 230.4 413
  234.0909 6.1 10
  235.0733 6 10
  237.077 46.8 84
  238.085 11 19
  239.0923 14.4 25
  239.1286 16.2 29
  249.1131 33.8 60
  250.0972 17 30
  251.0932 74.8 134
  252.1008 28.3 50
  267.1249 162.7 292
//