ACCESSION: MSBNK-BAFG-CSL2311106946
RECORD_TITLE: Nevirapine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-8900000000-f52c70429a3e0991cde4
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  52.0253 1.9 59
  52.0358 5.8 181
  53.0445 16.1 504
  54.0419 0.8 25
  62.0401 0.5 15
  64.0347 1.1 34
  65.0301 1.6 50
  65.0418 4.8 150
  66.0372 4.4 137
  67.0452 5.1 159
  68.0524 0.4 12
  74.0179 2.2 68
  75.0137 1.6 50
  75.0254 6.1 191
  76.0211 13.9 435
  77.0279 2.2 68
  77.0411 8.4 263
  78.0363 31.9 999
  78.0711 0.5 15
  79.0305 0.5 15
  79.0437 7.6 238
  80.0515 10.2 319
  87.0238 0.7 21
  88.0201 1.4 43
  88.033 1.2 37
  89.0401 7.9 247
  89.0718 0.5 15
  90.0358 7.1 222
  91.0311 0.8 25
  91.0425 2.7 84
  92.0385 4 125
  92.0484 2.3 72
  93.0455 7.5 234
  94.0515 0.4 12
  95.0613 0.6 18
  99.0231 1.1 34
  100.0179 0.9 28
  100.0281 1.1 34
  101.039 4 125
  102.0335 6.8 212
  102.0541 0.6 18
  103.0291 12.2 382
  103.0727 0.5 15
  104.0367 2.6 81
  104.0479 4.1 128
  105.0205 0.5 15
  105.0444 6 187
  106.0621 0.5 15
  107.0604 0.5 15
  113.0363 1.2 37
  114.0338 6.2 194
  115.0413 3.9 122
  116.0353 0.7 21
  116.0485 7.5 234
  117.047 8.3 259
  118.0392 0.9 28
  118.0512 3.5 109
  119.05 0.7 21
  119.0603 1.3 40
  120.0563 1.8 56
  125.0337 0.4 12
  126.0355 2.8 87
  127.0409 4.9 153
  128.0355 1.3 40
  128.0495 4.2 131
  129.0439 6.1 191
  130.0468 2.4 75
  130.0632 0.5 15
  131.0608 3 93
  132.0536 0.6 18
  133.063 0.5 15
  139.0391 1 31
  140.0484 2.4 75
  141.0463 2.7 84
  142.053 6.6 206
  143.0584 4.4 137
  144.0544 1.3 40
  144.0674 0.4 12
  145.0485 0.7 21
  145.073 0.7 21
  151.04 0.8 25
  152.0468 0.8 25
  153.0446 3.5 109
  154.0374 0.5 15
  154.0503 1.2 37
  155.0596 6.7 209
  156.0552 3.8 119
  157.0628 0.9 28
  165.0431 0.7 21
  166.0543 1.2 37
  167.0542 1.8 56
  168.0557 4.7 147
  169.0616 5.9 184
  170.0703 5.6 175
  171.0738 0.9 28
  179.0609 1.1 34
  180.0564 3.1 97
  181.0614 1.9 59
  182.0688 3.5 109
  183.0769 1.2 37
  192.0658 0.7 21
  193.0655 0.8 25
  194.0689 2 62
  195.0673 2.4 75
  196.0754 0.9 28
  197.0816 1.3 40
  204.052 0.4 12
  206.0698 1.4 43
  207.0674 0.8 25
  218.0725 0.5 15
  220.0742 0.8 25
  221.0813 0.9 28
//