ACCESSION: MSBNK-BAFG-CSL2311106948
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05cs-3910000000-452f38c85efa184386ad
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  52.0225 0.6 10
  52.0366 3 53
  54.0402 0.7 12
  64.0332 0.7 12
  65.0425 5.6 100
  66.0377 5 89
  67.0456 9.7 173
  68.0542 1.9 33
  75.0271 1.2 21
  76.021 3.7 66
  77.0285 0.8 14
  77.0413 6.8 121
  78.0371 47.4 847
  78.0721 0.7 12
  79.0444 15 268
  80.0526 45.1 805
  89.04 4.6 82
  90.0347 5.9 105
  90.0472 2.2 39
  91.0428 2.1 37
  91.0545 1.8 32
  92.0383 9 160
  92.0499 5.9 105
  93.0463 23.4 418
  94.0537 2.2 39
  94.0656 0.6 10
  95.0621 1.3 23
  101.0397 3.4 60
  102.0336 2.9 51
  103.0296 8.3 148
  103.0483 2.6 46
  104.0495 11.4 203
  105.0454 21.4 382
  106.0288 0.6 10
  106.0548 2.4 42
  107.0608 10.7 191
  108.0677 1 17
  114.0338 3.3 58
  115.0421 1.1 19
  115.0525 0.8 14
  116.0491 10.1 180
  117.0449 19.2 343
  118.0527 9.1 162
  118.0791 0.6 10
  119.0484 3.5 62
  119.0607 2 35
  120.055 4.6 82
  121.0394 2.4 42
  126.0359 1 17
  127.0421 3.9 69
  128.0489 7.1 126
  128.0714 0.6 10
  129.0448 8.5 151
  130.0384 1.2 21
  130.0588 6.7 119
  131.0602 16.2 289
  132.0557 1.1 19
  132.0676 2.7 48
  133.0395 1 17
  133.0625 2.7 48
  134.0715 3 53
  139.0442 0.8 14
  140.0493 3.4 60
  141.0456 6.6 117
  142.0531 8.8 157
  143.0601 14.1 251
  144.0588 7.5 134
  145.0542 1.1 19
  145.075 3.9 69
  146.0699 3.5 62
  147.0812 1.3 23
  148.0492 1.1 19
  152.0493 1.8 32
  153.0448 4.8 85
  154.0528 6.2 110
  155.0604 26.1 466
  156.0571 12.3 219
  157.0632 10.7 191
  158.0717 8.5 151
  159.0563 2.4 42
  160.0491 0.6 10
  160.0863 1.1 19
  161.0695 1.4 25
  165.0447 0.9 16
  166.0511 2.1 37
  167.0565 4.2 75
  168.0563 12.6 225
  169.064 17.8 318
  170.0716 53.7 959
  171.0787 10.3 184
  172.0876 2.4 42
  179.0606 3.5 62
  180.0556 9.1 162
  181.0645 9.7 173
  182.0703 35 625
  183.0749 18.5 330
  184.0526 0.9 16
  184.0863 17.9 319
  185.0598 4.1 73
  187.0624 1.4 25
  193.064 2.4 42
  194.0717 3.8 67
  195.0669 9.6 171
  196.0521 1.4 25
  196.08 9.4 167
  197.0822 55.9 999
  198.0662 18.7 334
  198.0879 8.6 153
  199.1006 1.3 23
  205.0635 0.9 16
  206.072 5.9 105
  207.0738 7.3 130
  208.0744 11 196
  209.0576 0.9 16
  209.0821 3.4 60
  210.0652 6.7 119
  210.1012 0.6 10
  211.0711 1.4 25
  212.0723 1 17
  219.0779 1 17
  220.0881 2.1 37
  221.082 7.8 139
  222.0655 0.7 12
  222.0907 4.6 82
  223.061 0.7 12
  223.0979 2.9 51
  224.0812 1.2 21
  225.0769 6.2 110
  226.084 1.7 30
  227.0925 2.8 50
  233.079 1.4 25
  234.0653 1.1 19
  234.09 0.7 12
  235.0765 1.2 21
  235.0963 1.1 19
  236.0696 2.6 46
  237.0778 2.3 41
  247.0988 1.1 19
  248.106 0.9 16
  249.0826 0.6 10
  251.0922 3.5 62
//