ACCESSION: MSBNK-BAFG-CSL2311095014
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.09
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$NAME: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₄H₁₆N₄O₄
CH$EXACT_MASS: 304.1172
CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N
CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18)
CH$LINK: CAS 30806-86-1
CH$LINK: INCHIKEY GAAPPIKAFNZRLA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 5.86 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 305.1244
MS$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$SPLASH: splash10-016r-9100000000-e21bfb831d8430199e50
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  40.0279 3.4 188
  41.0362 1.5 83
  43.0392 5.2 288
  52.0326 5.8 321
  53.01 3.8 210
  53.0432 2.7 149
  55.0337 0.5 27
  65.0181 1.5 83
  65.0437 3.6 199
  66.0168 2 111
  66.0347 0.5 27
  66.0463 0.6 33
  67.0331 1.7 94
  68.0195 18 999
  69.0003 1.1 61
  69.0125 0.6 33
  69.0487 0.5 27
  70.0324 0.7 38
  74.0181 1.9 105
  75.0126 0.6 33
  75.0254 3.4 188
  76.0201 6.3 349
  77.0157 0.4 22
  77.0276 1.2 66
  77.0404 6.2 344
  78.0352 5.6 310
  79.0195 0.6 33
  79.0435 1.9 105
  80.0287 0.6 33
  80.0493 1.4 77
  81.0375 1 55
  82.0427 0.6 33
  88.023 1.8 99
  89.0394 3.2 177
  90.0351 1.1 61
  90.0426 0.6 33
  91.0362 0.7 38
  92.0264 1.1 61
  93.0111 0.5 27
  93.0467 1.5 83
  94.0045 0.7 38
  94.0403 0.5 27
  95.0229 0.8 44
  99.0156 0.6 33
  100.0181 0.6 33
  101.0381 0.4 22
  102.034 1.7 94
  103.0301 1.5 83
  103.0452 0.6 33
  104.0504 0.8 44
  105.0441 3.6 199
  107.0114 0.6 33
  109.0501 0.6 33
  110.0617 0.4 22
  114.0337 2.1 116
  115.0409 0.4 22
  118.0408 0.8 44
  120.016 0.4 22
  120.0555 1.7 94
  129.0458 1.1 61
  130.0397 0.8 44
  142.0503 0.4 22
  147.0629 0.5 27
  154.0364 0.4 22
//