ACCESSION: MSBNK-BAFG-CSL2311106956
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-004i-1690000000-a858d325922f01f368d9
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  53.0437 7.5 38
  78.0365 13.7 69
  79.044 7.8 39
  80.0521 49.5 251
  92.0375 2.4 12
  93.0454 6.9 35
  94.0539 3.8 19
  105.0446 9.8 49
  106.0566 3.4 17
  107.0605 46.4 235
  108.0679 6.9 35
  116.0495 3.2 16
  117.0435 4.1 20
  118.0573 2.9 14
  119.0589 2.5 12
  121.0389 3.6 18
  130.0632 2 10
  131.0597 13.4 68
  132.0671 2.8 14
  133.0747 3.4 17
  134.0702 5.3 26
  143.0596 7.8 39
  144.0679 13.5 68
  145.075 6.5 33
  146.0716 4.9 24
  147.0908 3.8 19
  155.0598 6.8 34
  157.0632 3.4 17
  158.0705 6.7 34
  159.0548 6.9 35
  160.062 10.7 54
  160.0858 2.5 12
  161.0704 23.6 119
  168.057 3.3 16
  169.0649 5.1 25
  170.0712 17.5 88
  171.0785 12.8 65
  172.0869 4.1 20
  173.0699 3.7 18
  180.0589 2.6 13
  181.064 8.2 41
  182.0707 29.5 149
  183.078 21.7 110
  184.0861 51.1 259
  185.0608 6.7 34
  187.0602 2.5 12
  195.0868 2.5 12
  196.0859 5.8 29
  197.0818 68.7 349
  198.0892 78.3 398
  199.072 8.9 45
  199.096 9.6 48
  200.0796 2.5 12
  206.0708 3.1 15
  207.0792 7.3 37
  208.078 8.1 41
  209.0819 8.7 44
  210.0654 25.8 131
  210.089 9.5 48
  211.0745 7.9 40
  211.0969 9.5 48
  212.0786 11.3 57
  212.1101 3.8 19
  220.0848 2.1 10
  221.0874 5.6 28
  222.1012 8.1 41
  223.097 14.3 72
  224.1057 7.3 37
  225.077 41.2 209
  226.085 196.5 999
  227.0925 107.2 545
  234.0881 3.4 17
  235.0735 3.7 18
  236.0758 4 20
  237.077 24.7 125
  237.1136 2.7 13
  238.0857 5.9 29
  239.0937 8.2 41
  239.1276 11.1 56
  248.1072 2.4 12
  249.1132 25.1 127
  250.0963 9.7 49
  251.0929 43.8 222
  252.0999 15.5 78
  265.107 2.9 14
  267.124 137.4 698
//