ACCESSION: MSBNK-BAFG-CSL2311095020
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-014i-9300000000-9cb60d3f794e5996e78d
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  40.0267 2 116
  43.0367 2.8 163
  52.031 4 233
  53.0093 1.9 110
  64.0359 0.7 40
  65.0179 1.8 105
  65.0427 4.4 257
  66.0205 1.5 87
  66.0475 0.8 46
  67.0347 2.7 157
  68.0181 17.1 999
  68.0527 0.6 35
  69.0007 0.6 35
  69.0085 0.5 29
  70.0321 0.7 40
  74.017 1.5 87
  75.0257 2 116
  75.0365 0.5 29
  76.0191 2 116
  76.0305 1.5 87
  77.0272 1.6 93
  77.0404 7.5 438
  78.036 4.1 239
  79.0431 2.1 122
  80.0279 0.6 35
  80.0525 1.5 87
  81.0357 0.5 29
  82.0393 0.5 29
  83.049 1.1 64
  87.024 0.8 46
  88.0217 1.6 93
  89.0392 3.4 198
  90.0352 2.5 146
  91.0541 0.6 35
  92.0266 1.6 93
  92.0368 0.4 23
  92.0517 0.7 40
  93.0102 0.5 29
  93.0483 1.6 93
  94.0035 0.8 46
  94.0521 0.5 29
  95.0247 1.4 81
  95.0517 0.5 29
  99.0184 0.6 35
  100.0199 1 58
  101.0364 1 58
  102.0346 1.8 105
  103.0305 2 116
  104.0352 0.6 35
  104.0468 0.6 35
  105.0444 4.9 286
  106.0512 0.8 46
  107.0133 0.6 35
  107.067 0.5 29
  109.0276 0.5 29
  109.0503 1.3 75
  110.0554 0.6 35
  114.0341 2.3 134
  115.0402 0.4 23
  116.0495 1.3 75
  117.0413 0.6 35
  117.0568 0.9 52
  118.044 1.2 70
  119.0589 0.5 29
  120.0238 0.4 23
  120.0562 2.1 122
  121.0297 0.8 46
  129.0443 1.1 64
  130.0395 1.3 75
  131.0588 0.5 29
  135.0601 0.4 23
  142.0531 0.5 29
  144.0564 0.9 52
  145.0464 0.7 40
  147.068 1.4 81
//