ACCESSION: MSBNK-BAFG-CSL2311106950
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fb9-9300000000-831518189ff6a13a4af0
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  41.0368 1.3 64
  51.0288 20.2 999
  52.0303 6.6 326
  53.044 6 296
  54.0389 0.4 19
  64.0313 1.4 69
  65.0295 2.8 138
  65.0418 2.2 108
  66.0379 3.3 163
  67.0457 2.8 138
  74.0172 4.3 212
  75.0142 3.5 173
  75.0251 7.5 370
  76.0207 17 840
  77.0275 1.9 93
  77.0401 4.8 237
  78.0359 14.5 717
  79.0441 2.9 143
  80.0507 4.5 222
  81.049 0.4 19
  87.0224 1.1 54
  88.0197 1.3 64
  88.0298 0.8 39
  88.041 0.4 19
  89.0397 6.6 326
  89.0705 0.4 19
  90.0355 3.6 178
  91.043 0.8 39
  91.0531 0.6 29
  92.0372 3 148
  92.0541 0.4 19
  93.0461 2.2 108
  98.0149 0.8 39
  99.0107 0.5 24
  99.0233 0.7 34
  100.0202 2 98
  101.0256 0.7 34
  101.0392 1.6 79
  102.033 3.1 153
  103.0283 4.6 227
  104.035 0.8 39
  104.0498 1.5 74
  105.0444 3.1 153
  113.0378 0.7 34
  114.0342 5 247
  115.0419 2 98
  116.0371 0.4 19
  116.0505 2 98
  117.0459 2.3 113
  118.051 1.1 54
  120.0579 0.5 24
  125.0378 0.5 24
  126.0345 1.3 64
  127.045 0.5 24
  128.0484 1 49
  129.0428 1.9 93
  130.04 0.7 34
  131.0611 0.6 29
  138.036 0.6 29
  139.0426 0.9 44
  140.0495 1 49
  141.0485 1.1 54
  142.0529 2.1 103
  143.0629 0.4 19
  144.0589 0.5 24
  151.0423 0.4 19
  153.0466 0.9 44
  154.0501 0.5 24
  155.0594 1.8 89
  156.0589 0.6 29
  165.0421 0.5 24
  166.0497 0.8 39
  167.0556 0.5 24
  168.0555 0.6 29
  170.0684 0.7 34
  180.0559 0.6 29
//