ACCESSION: MSBNK-BAFG-CSL2311106952
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-004i-9100000000-e55bdc685a714cbf4c5e
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  40.0279 0.7 50
  41.036 1 72
  52.0248 3.7 267
  52.036 2 144
  53.0244 0.5 36
  53.0438 3.8 275
  60.003 0.4 28
  63.013 0.4 28
  65.0286 1 72
  65.0419 1.3 94
  66.0367 1 72
  67.0462 1.3 94
  73.009 0.5 36
  74.0173 5.7 412
  75.0123 6.6 477
  75.0246 4.9 354
  76.0213 13.8 999
  76.0483 0.5 36
  77.0281 1.1 79
  77.0417 2.4 173
  78.0366 5.9 427
  79.043 1.3 94
  80.0508 1.6 115
  86.0152 0.7 50
  87.0243 1.4 101
  88.0183 0.5 36
  88.0309 1.1 79
  88.0465 0.5 36
  89.0405 2.9 209
  90.0356 0.7 50
  92.0371 0.8 57
  93.0459 0.9 65
  98.0154 1.6 115
  99.014 2 144
  100.0188 1.6 115
  102.0366 1.3 94
  103.0295 1.6 115
  105.0441 0.9 65
  113.0391 0.5 36
  114.0337 1.6 115
  115.0421 0.5 36
  116.048 0.6 43
  117.0508 0.7 50
  128.0463 0.4 28
//