ACCESSION: MSBNK-BAFG-CSL2311106954
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-004i-9200000000-6d579fd01148b34d6de2
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  41.0372 0.8 50
  52.0232 1.9 120
  52.0363 3.7 233
  53.0232 0.5 31
  53.0443 5.5 347
  62.0423 0.5 31
  64.0323 1.1 69
  65.0299 1.6 101
  65.0417 1.7 107
  66.038 2 126
  67.0459 1.7 107
  73.0122 0.8 50
  74.0182 4.2 265
  75.0141 4.8 303
  75.0248 5.1 322
  75.0626 0.7 44
  76.0214 15.8 999
  76.0456 0.5 31
  77.0293 1.7 107
  77.0412 3.6 227
  78.0364 9.7 613
  78.0679 0.5 31
  79.045 1.8 113
  80.0515 2.1 132
  86.0174 1.1 69
  87.024 0.9 56
  88.0203 1.1 69
  88.032 1.3 82
  89.0398 5.3 335
  90.0361 1.3 82
  90.0484 0.9 56
  91.0418 0.7 44
  92.0374 1 63
  92.0507 0.7 44
  93.0463 0.8 50
  98.0169 1.4 88
  99.0096 0.4 25
  99.0215 0.8 50
  100.0189 1.9 120
  101.0372 0.7 44
  102.0352 1.4 88
  102.0488 0.4 25
  103.0288 2.9 183
  104.0367 0.7 44
  104.0508 0.9 56
  105.0454 1.3 82
  113.0382 0.7 44
  114.0348 2.6 164
  115.0422 1.2 75
  116.0493 0.5 31
  117.0493 1.4 88
  118.0529 0.5 31
  126.0337 0.6 37
  126.0489 0.4 25
  127.0424 0.5 31
  128.0496 1 63
  129.0444 0.7 44
  131.0598 0.5 31
  140.0492 0.9 56
  142.0519 0.7 44
  143.0596 0.5 31
  153.0443 0.5 31
  155.0621 0.7 44
  166.0491 0.5 31
  168.0572 0.8 50
  180.0541 0.5 31
//