ACCESSION: MSBNK-BAFG-CSL2311106945
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-05cr-4900000000-3bc6572c52d7d3ee9ecd
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  52.0244 1.1 20
  53.0449 23.3 428
  54.0397 0.9 16
  64.0332 1.8 33
  65.0303 0.9 16
  65.0426 6.3 115
  66.0373 5.3 97
  67.0452 10.4 191
  68.053 1.4 25
  75.0145 0.8 14
  75.0253 2.2 40
  76.0211 8.5 156
  77.0406 9.9 182
  78.0371 54.3 999
  78.0689 0.7 12
  79.0441 13.6 250
  80.0519 33.2 610
  88.0331 1.2 22
  89.0401 7.5 137
  90.0355 12.5 229
  91.0293 0.6 11
  91.042 2.1 38
  91.0541 1.2 22
  92.0381 13.2 242
  93.046 21.6 397
  94.0531 1.3 23
  95.0638 0.7 12
  100.019 0.5 9
  101.0392 4.6 84
  102.034 5.6 103
  103.0292 15.5 285
  103.0543 1.9 34
  104.0381 3.2 58
  104.0491 7.6 139
  105.0454 17.7 325
  106.0523 1.9 34
  107.06 6 110
  108.068 0.6 11
  113.0388 0.7 12
  114.0335 4.4 80
  115.0411 4.3 79
  116.0497 11.7 215
  117.0457 19.2 353
  118.0524 8.3 152
  118.0779 0.8 14
  119.0462 0.9 16
  119.0571 3 55
  120.0558 3.5 64
  120.0798 0.7 12
  121.0405 1.1 20
  125.037 0.6 11
  126.0332 1.2 22
  127.0418 3.7 68
  128.0492 9.9 182
  129.0442 10.9 200
  130.0396 1.8 33
  130.0553 5.7 104
  131.0604 11.8 217
  132.0555 2.8 51
  133.0376 0.7 12
  133.0631 1.4 25
  134.0704 1.9 34
  138.0329 0.6 11
  139.0428 0.7 12
  140.0336 0.7 12
  140.0489 2.9 53
  141.0442 5.9 108
  142.0523 10.5 193
  143.0596 14.4 264
  144.055 6.7 123
  145.0522 1 18
  145.0764 3.1 57
  146.0712 2.2 40
  147.0813 0.6 11
  152.0484 1.8 33
  153.0443 6.3 115
  154.0516 9.2 169
  155.06 19.6 360
  156.0568 12.1 222
  157.0625 8.3 152
  158.0703 3 55
  159.0603 1.3 23
  160.0863 0.6 11
  165.0436 0.8 14
  166.0525 1.9 34
  167.052 3.8 69
  168.0566 10.8 198
  169.0431 0.9 16
  169.0635 16.5 303
  170.0714 36.1 664
  171.0749 5 91
  172.087 0.9 16
  179.0595 3.5 64
  180.0552 8.8 161
  181.0633 8.7 160
  182.0702 21.9 402
  183.0756 7.4 136
  184.0853 3 55
  185.0582 1 18
  187.0637 0.6 11
  192.0687 1 18
  193.0616 1.7 31
  194.0704 3.4 62
  195.0674 7.7 141
  196.0522 1.1 20
  196.0763 6.4 117
  197.0575 0.6 11
  197.0821 21.2 390
  198.066 5.7 104
  198.0892 2 36
  204.0533 0.7 12
  206.0713 4.3 79
  207.0695 5 91
  208.0725 6.6 121
  209.0815 1.1 20
  210.0646 2.1 38
  210.1007 0.6 11
  219.0769 0.7 12
  220.0797 1 18
  220.0889 0.8 14
  221.0818 5.7 104
  222.0893 1.6 29
  223.062 0.9 16
  225.0759 1.1 20
  233.0814 0.6 11
  234.0623 0.9 16
  236.0688 0.7 12
  251.0914 0.7 12
//