ACCESSION: MSBNK-BAFG-CSL2311106953
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-004i-9000000000-be162b5e34cfe1028448
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  52.0232 3.3 299
  52.0334 1.4 127
  53.0186 0.6 54
  53.0443 2.3 208
  60.0046 0.4 36
  63.0147 0.5 45
  65.0299 0.8 72
  65.0426 1 90
  66.0346 0.7 63
  67.0453 0.6 54
  73.0113 0.8 72
  74.0176 6 544
  75.0131 11 999
  75.0545 0.9 81
  76.0204 10.9 989
  77.0288 0.6 54
  77.0391 0.8 72
  78.0358 3.4 308
  80.0526 0.8 72
  86.0176 1.2 108
  87.0238 1.1 99
  88.0189 0.7 63
  88.0325 0.8 72
  89.0405 1.4 127
  89.052 0.4 36
  90.0387 0.6 54
  92.0367 0.5 45
  93.0485 0.4 36
  98.0143 1 90
  99.0112 1.1 99
  99.022 0.6 54
  100.0186 0.8 72
  102.035 0.7 63
  103.03 0.8 72
  104.0467 0.7 63
  105.0452 0.5 45
  113.0385 0.5 45
  114.0333 1 90
  115.0415 0.6 54
  117.0434 0.4 36
//