ACCESSION: MSBNK-BAFG-CSL2311106959
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0032-1950000000-ea82c27eb9940a058845
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  51.0281 1.8 10
  65.0411 3.4 19
  66.0371 2.5 14
  67.0445 5.8 33
  77.0403 3.4 19
  78.0364 28 163
  79.044 14.4 84
  80.0524 96.7 564
  81.0597 1.7 9
  89.0405 1.9 11
  90.0351 2.8 16
  91.0546 2.5 14
  92.0379 3.9 22
  92.0492 5.5 32
  93.046 17.6 102
  94.0536 6.2 36
  95.0608 2.7 15
  103.0286 2.2 12
  104.0488 3.2 18
  105.0448 19.7 115
  106.0533 3.1 18
  107.0606 49.6 289
  108.0684 8.2 47
  116.0488 6.3 36
  117.0457 14.4 84
  118.0529 7.8 45
  119.0539 7.4 43
  120.0555 4.1 23
  121.0387 6 35
  128.0505 2.8 16
  130.0639 3.8 22
  131.0599 24.9 145
  132.067 6.4 37
  133.0747 5.8 33
  134.071 6.9 40
  141.045 1.9 11
  142.053 2.9 16
  143.0595 6.9 40
  144.0678 10.6 61
  145.0758 8.3 48
  146.0711 8.4 49
  147.084 5.2 30
  148.0496 1.9 11
  154.0518 4.8 28
  155.0603 17.8 103
  156.0628 8.2 47
  157.0646 8.9 51
  158.071 17 99
  159.0553 9.9 57
  160.063 6.9 40
  160.0865 4.1 23
  161.0706 13.4 78
  167.0605 3 17
  168.0557 8.9 51
  169.064 7.7 44
  170.0715 40.9 238
  171.0784 22.9 133
  172.0864 9.6 56
  173.0702 2.5 14
  180.0578 4.5 26
  181.0639 15.3 89
  182.0716 63.4 370
  183.078 33.3 194
  184.0871 91.3 533
  185.0616 15.6 91
  187.0616 4.7 27
  194.0724 4.3 25
  195.0792 6.3 36
  196.0509 2 11
  196.0854 11.7 68
  197.0827 171.1 999
  198.0894 151.4 883
  199.0742 7.4 43
  199.0968 8.5 49
  200.0815 4.3 25
  206.0708 6.3 36
  207.0786 8.5 49
  208.0763 14.5 84
  209.0576 3 17
  209.0815 12.6 73
  210.0665 39.6 231
  210.0908 6.4 37
  211.0703 18.1 105
  211.0965 7.8 45
  212.0764 15.3 89
  220.0878 4.3 25
  221.0906 8.8 51
  222.092 9.1 53
  223.0981 24.6 143
  224.0824 3 17
  224.1049 4 23
  225.0775 71.8 419
  226.0853 113 659
  227.093 109.9 641
  233.0823 3.9 22
  234.0647 2.1 12
  234.0903 3.2 18
  235.0751 3.8 22
  235.098 1.9 11
  236.0741 8.4 49
  237.0776 32.8 191
  237.1139 2.3 13
  239.0933 2.9 16
  247.0983 2.3 13
  248.1036 1.8 10
  249.1133 6.8 39
  250.0959 4.7 27
  251.093 59.4 346
  252.1005 4.2 24
  265.1086 2.2 12
  267.1244 7.2 42
//