ACCESSION: MSBNK-BAFG-CSL2311095016
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014i-7900000000-7955a7d4b367c62a55a0
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  40.0279 1.4 46
  41.0359 1.9 62
  43.0372 1.4 46
  52.0251 1.7 56
  53.0088 1.3 42
  65.0176 1.5 49
  65.0431 6.2 204
  66.0225 1.2 39
  66.0426 1.7 56
  67.0199 0.8 26
  67.0318 2.1 69
  68.0181 30.3 999
  68.0387 3 98
  69.0037 1.4 46
  69.0488 1 32
  70.0325 2.3 75
  74.0188 0.6 19
  75.0247 1.7 56
  76.031 0.8 26
  77.026 0.6 19
  77.0406 9.8 323
  78.041 4.6 151
  79.0213 1 32
  79.0444 2.2 72
  80.0285 0.9 29
  80.0519 5 164
  81.0362 2.6 85
  82.0444 0.4 13
  83.0493 2.8 92
  88.0186 0.5 16
  88.0282 0.5 16
  89.0398 3.9 128
  90.0349 4 131
  91.0419 0.5 16
  91.053 0.9 29
  92.0251 4.4 145
  92.0484 1.3 42
  93.0084 0.6 19
  93.0381 2.2 72
  93.0588 0.8 26
  94.0059 0.9 29
  94.0397 1.2 39
  95.0244 11 362
  95.0449 0.5 16
  99.0231 0.5 16
  100.0193 0.6 19
  101.0355 1.6 52
  102.0346 3.1 102
  103.0365 3 98
  104.0341 1.1 36
  104.0472 3 98
  105.0443 5.1 168
  106.0518 4.9 161
  107.0123 1.6 52
  107.0464 0.6 19
  107.0586 3.2 105
  108.0194 1.3 42
  108.0351 0.5 16
  108.0523 0.6 19
  109.0282 1.3 42
  109.0504 2.9 95
  110.0574 5.1 168
  111.0665 0.5 16
  114.0332 4.3 141
  115.0393 0.6 19
  115.0474 0.4 13
  116.0477 5 164
  117.0234 0.5 16
  117.0427 2.4 79
  118.0335 1.6 52
  118.052 0.5 16
  118.0647 0.6 19
  119.0599 1.8 59
  120.0194 1.8 59
  120.0538 2 65
  121.0308 3 98
  121.0619 0.8 26
  122.0349 0.9 29
  126.0336 1 32
  127.0281 0.5 16
  127.037 0.7 23
  128.0487 2.3 75
  129.0415 4.7 154
  130.0427 3.5 115
  131.031 0.6 19
  131.0567 3.2 105
  132.0457 1.2 39
  132.0634 0.4 13
  133.0449 1.6 52
  134.043 0.5 16
  134.0552 1.1 36
  135.0605 0.7 23
  136.0147 0.8 26
  137.0212 1 32
  137.0426 1.1 36
  141.0464 3.1 102
  142.0471 1.7 56
  143.0356 0.4 13
  143.0583 1.9 62
  144.0521 3.1 102
  145.0376 0.6 19
  146.0236 1.1 36
  147.0659 7.8 257
  148.0703 0.6 19
  149.0229 0.5 16
  150.0504 0.4 13
  151.0374 0.6 19
  153.0441 1 32
  154.0426 1.4 46
  155.0565 1.2 39
  156.0531 1 32
  157.0403 1.2 39
  158.0455 1.8 59
  158.0674 0.8 26
  159.0571 0.7 23
  159.0684 1 32
  160.0473 1.2 39
  161.0804 1.5 49
  162.0691 0.5 16
  163.0572 1.1 36
  168.0547 1.5 49
  169.0426 0.6 19
  170.0344 0.4 13
  170.0695 0.7 23
  171.0653 3.9 128
  172.0536 0.7 23
  172.0719 0.9 29
  173.0622 0.5 16
  173.0803 0.8 26
  174.0589 0.5 16
  175.0617 1.3 42
  176.0705 0.7 23
  183.0539 0.4 13
  184.0498 1.1 36
  184.0693 0.5 16
  185.0789 1.1 36
  186.0393 0.4 13
  187.0609 1.4 46
  189.0772 2.8 92
  196.0515 0.7 23
  200.069 2.9 95
  201.0758 1.5 49
  203.0469 0.4 13
  213.0802 0.8 26
  217.0722 1.3 42
  245.0655 0.4 13
//