ACCESSION: MSBNK-BAFG-CSL2311106949
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-5900000000-88b1446b7b8d2ce819f6
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  41.0358 0.7 14
  52.0251 1.2 25
  52.0361 4.5 94
  53.0279 0.6 12
  54.0391 0.8 16
  64.0334 1.5 31
  65.0296 1.5 31
  65.0422 5.9 123
  66.0381 6.8 142
  67.0454 6.9 144
  68.056 1.3 27
  74.0187 1.3 27
  75.0138 1.3 27
  75.0259 4.5 94
  76.0205 11.5 240
  77.0289 2 41
  77.0411 8.5 177
  78.0367 47.8 999
  79.0442 11.7 244
  80.0518 18.5 386
  81.054 0.6 12
  87.025 1.1 22
  88.0239 1.8 37
  89.0405 10 208
  90.0356 9.3 194
  91.0306 1 20
  91.0428 1.7 35
  91.0541 0.9 18
  91.0657 0.7 14
  92.0383 9 188
  93.0461 13.1 273
  94.051 0.6 12
  95.0607 0.5 10
  99.0229 0.5 10
  100.0183 0.7 14
  100.0286 0.7 14
  101.039 5.3 110
  102.0337 6.6 137
  103.0295 17.1 357
  104.0369 2.4 50
  104.0488 7.2 150
  105.0447 11.7 244
  106.0286 0.5 10
  106.0513 0.8 16
  107.0605 1.9 39
  113.0384 0.8 16
  114.0335 5.9 123
  115.0416 3.3 68
  115.0525 1 20
  116.0492 8.4 175
  117.0469 11.9 248
  118.0394 1.2 25
  118.0528 5.1 106
  119.0529 2.9 60
  120.055 1.8 37
  125.0379 0.5 10
  126.0328 3.1 64
  127.0417 4.7 98
  128.0361 0.6 12
  128.0496 7.6 158
  128.0758 0.5 10
  129.0442 9.6 200
  130.0453 5 104
  130.0638 1.7 35
  131.0601 6 125
  132.0578 1.8 37
  133.0655 1 20
  134.0734 0.7 14
  139.0418 1.3 27
  140.0491 3.4 71
  141.0425 5.6 117
  142.0521 9.1 190
  143.0596 8.9 186
  144.0554 3.6 75
  145.0489 0.9 18
  145.074 1.5 31
  146.0708 1.6 33
  152.0512 1 20
  153.0445 5 104
  153.0602 0.5 10
  154.0517 5.3 110
  155.0599 12.1 252
  156.0568 4.5 94
  157.0633 3.1 64
  158.0678 1.3 27
  159.054 0.5 10
  164.0533 0.5 10
  165.0441 0.8 16
  166.0516 1.5 31
  167.0587 2.4 50
  168.0559 8.7 181
  169.0631 9.9 206
  170.0713 16.5 344
  170.0923 0.8 16
  171.0637 0.7 14
  171.0776 0.7 14
  179.06 1.8 37
  180.055 6.7 140
  181.0639 4.3 89
  182.071 10.7 223
  183.0755 3.9 81
  184.0881 1 20
  192.0615 0.7 14
  193.0596 0.9 18
  194.0706 2.5 52
  195.0666 4.6 96
  196.0777 2.8 58
  197.0815 5 104
  198.0651 1.7 35
  205.0644 0.7 14
  206.07 2.6 54
  207.068 1.9 39
  208.0745 2 41
  209.0944 0.5 10
  218.071 0.7 14
  219.0762 0.6 12
  220.0806 0.7 14
  221.083 3.6 75
//