ACCESSION: MSBNK-BAFG-CSL2311106958
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-001j-2920000000-2b231657daea044fe720
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  51.0281 3.9 27
  52.0345 1.8 12
  65.0428 4.9 34
  66.0372 5 34
  67.0455 7.6 52
  68.0525 2.4 16
  77.0408 4.1 28
  78.0369 43.9 304
  79.0441 17.9 124
  80.0525 78.8 547
  89.0396 3.7 25
  90.0354 5.9 40
  91.0435 2 13
  91.0551 2.4 16
  92.0382 7.6 52
  92.0493 6.5 45
  93.0464 22.4 155
  94.0534 6.7 46
  95.0608 2 13
  101.039 1.4 9
  103.0289 6 41
  104.0351 1.7 11
  104.0496 5.8 40
  105.0448 24.3 168
  106.0514 5.4 37
  107.0607 26.9 186
  108.0675 2.2 15
  116.0492 8.1 56
  117.0455 16.6 115
  118.0525 9.9 68
  119.0469 3.5 24
  119.059 3.3 22
  120.0547 4.4 30
  121.0398 5.1 35
  127.0402 1.9 13
  128.0493 6.7 46
  129.0458 5.4 37
  130.0575 7.9 54
  131.0607 23.4 162
  132.0673 4.9 34
  133.0619 1.9 13
  133.0753 2.6 18
  134.0701 4.9 34
  140.0489 2.5 17
  141.0452 3.1 21
  142.0517 5.9 40
  143.0603 11.4 79
  144.0653 10.3 71
  145.0526 2.2 15
  145.0751 6.7 46
  146.0711 7.5 52
  153.0446 2.9 20
  154.0526 7.7 53
  155.0604 29.5 204
  156.0576 9.8 68
  157.0632 17.1 118
  158.0703 14.1 97
  159.057 7.3 50
  160.0861 2.9 20
  161.071 2.9 20
  167.0572 5.3 36
  168.056 15.5 107
  169.0649 16.5 114
  170.0713 60.4 419
  171.0782 20.2 140
  172.0858 6.7 46
  179.0613 2.2 15
  180.056 8.7 60
  181.0639 16.2 112
  182.071 55.9 388
  183.0754 30.4 211
  184.0866 50.5 350
  185.0589 9.1 63
  187.0618 3.4 23
  192.0612 1.7 11
  193.0644 1.9 13
  194.0721 5 34
  195.0688 7.4 51
  196.0531 1.8 12
  196.0847 14.1 97
  197.0828 143.9 999
  198.0708 11.9 82
  198.0886 42.6 295
  199.075 2.7 18
  199.098 3.4 23
  200.0817 1.9 13
  206.0717 7.5 52
  207.0771 7.2 49
  208.0745 17.8 123
  209.0581 1.8 12
  209.082 7.1 49
  210.0659 20.2 140
  210.0952 1.9 13
  211.0691 6.5 45
  211.0975 2.2 15
  212.0741 5.9 40
  220.0865 4 27
  221.0838 7.7 53
  222.091 6.1 42
  223.0675 1.7 11
  223.0986 11.7 81
  224.0799 3.5 24
  225.0772 29.8 206
  226.0847 14.3 99
  227.0928 21.5 149
  233.0825 3.1 21
  235.0733 2.3 15
  235.096 1.8 12
  236.0712 7.6 52
  237.0761 10.6 73
  247.0982 2.3 15
  249.0844 1.9 13
  250.0897 2.5 17
  251.0929 22.1 153
//