ACCESSION: MSBNK-BAFG-CSL2311106947
RECORD_TITLE: Nevirapine; 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$NAME: Nevirapine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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$SPLASH: splash10-016r-0190000000-0c8a3ddc1505718ec382
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  80.0519 32.4 30
  107.0605 68.8 65
  108.0675 16.8 16
  143.0595 14 13
  144.0677 21.7 20
  160.0624 24.7 23
  161.0701 55.5 52
  184.0859 34.8 33
  197.0816 19.6 18
  198.0893 47.8 45
  210.0658 21.3 20
  210.0881 11.3 10
  211.0963 15.2 14
  212.0811 16.4 15
  222.1017 10.7 10
  224.1073 12.7 12
  225.0764 29.1 27
  226.0845 630.6 601
  227.092 169.2 161
  237.0757 26 24
  238.0838 17.1 16
  239.0919 12.2 11
  239.1276 40.3 38
  249.1127 67.8 64
  250.0959 24.8 23
  251.0923 33.5 31
  252.1004 50.1 47
  267.1233 1048.2 999
//