ACCESSION: MSBNK-BAFG-CSL2311106955
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0fb9-9600000000-9da732a9a4314ce2d410
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  40.0273 0.4 18
  41.0354 0.8 37
  52.0243 1.5 69
  52.0364 5 232
  53.0192 0.7 32
  53.0445 11.6 538
  54.0411 1 46
  64.0352 1.5 69
  65.0293 1.6 74
  65.0411 4 185
  66.0373 3.5 162
  67.0451 3.4 157
  68.0531 0.4 18
  74.0175 2.4 111
  75.0143 1.9 88
  75.0255 4.7 218
  75.0565 0.5 23
  76.0214 16.2 752
  77.0284 2.2 102
  77.0408 7.2 334
  78.0367 21.5 999
  79.0331 0.7 32
  79.0451 5.5 255
  80.0524 5.7 264
  86.0176 0.6 27
  87.0236 1.1 51
  88.0186 0.9 41
  88.031 1.7 78
  89.0406 8.2 381
  89.0745 0.6 27
  90.035 4.6 213
  91.043 1.8 83
  91.055 0.5 23
  92.0377 4.3 199
  92.0505 1.4 65
  93.0457 4 185
  93.061 0.9 41
  99.0216 0.6 27
  100.0181 1.5 69
  100.0318 0.6 27
  101.0395 2.1 97
  102.0347 3.9 181
  103.0293 8.8 408
  104.0362 3.5 162
  104.0503 2.3 106
  105.0447 4.1 190
  106.0524 0.5 23
  113.0382 0.8 37
  114.0342 5.4 250
  115.0416 2.3 106
  115.0528 0.5 23
  116.0361 0.7 32
  116.0501 3.9 181
  117.0443 2.9 134
  117.0554 2.1 97
  118.052 1.2 55
  118.0633 0.6 27
  119.0539 0.5 23
  120.0548 0.5 23
  125.0388 0.5 23
  126.0335 1.8 83
  126.0499 0.5 23
  127.0407 1.5 69
  128.0492 2.6 120
  129.0448 2.8 130
  130.0397 0.4 18
  130.0641 0.8 37
  131.0599 1.5 69
  138.0349 0.7 32
  139.0458 0.6 27
  140.0479 2.2 102
  141.0463 1.6 74
  142.0539 3.4 157
  143.0588 1.7 78
  144.0549 0.9 41
  145.0743 0.4 18
  152.0463 0.7 32
  153.0451 2.6 120
  154.0412 1.1 51
  154.0534 0.4 18
  155.0608 3.6 167
  156.055 1.8 83
  157.0568 0.5 23
  164.0496 0.5 23
  165.0465 0.6 27
  166.052 1 46
  167.0501 0.6 27
  168.0548 2.5 116
  169.062 1.6 74
  170.0698 1.5 69
  171.0732 0.4 18
  179.0569 0.8 37
  180.0546 1.5 69
  181.0613 0.5 23
  182.072 1.2 55
  194.0675 0.6 27
  195.0686 1.5 69
  206.0699 0.4 18
//