ACCESSION: MSBNK-BAFG-CSL2311095021
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-00kb-4920000000-f079c9d3587430a62442
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
  40.0334 0.6 11
  41.0388 0.9 16
  43.0376 1.8 33
  52.0228 0.7 13
  52.0326 0.7 13
  53.0089 0.8 14
  53.044 1.7 31
  65.0426 3.5 65
  66.0462 0.6 11
  67.0287 3.6 67
  67.0574 0.8 14
  68.0176 47.3 886
  69.0006 0.8 14
  69.0479 1.2 22
  70.0324 5.9 110
  71.0175 0.6 11
  75.0255 0.7 13
  76.0335 0.8 14
  77.0412 9.1 170
  78.0369 0.7 13
  78.0477 1.9 35
  79.019 0.5 9
  79.0538 0.7 13
  80.0306 0.6 11
  80.0523 4.2 78
  81.0357 5.2 97
  83.0478 3.4 63
  89.0412 1.7 31
  90.0342 4.9 91
  91.0535 0.6 11
  92.0274 3.4 63
  92.0504 1.7 31
  93.0108 0.7 13
  93.0351 2.3 43
  94.0414 2.9 54
  94.0637 0.6 11
  95.0251 53.3 999
  96.0575 1.1 20
  101.0412 0.9 16
  102.0446 1.1 20
  103.0466 2 37
  104.0492 4.8 89
  105.0413 9.6 179
  106.0502 6.2 116
  107.0141 1.2 22
  107.0602 15.2 284
  108.0203 2 37
  108.0514 1.3 24
  109.0285 1.8 33
  109.0509 4.3 80
  110.0583 11.9 223
  111.0654 1.9 35
  114.0329 2.1 39
  115.0409 1.1 20
  116.0494 5 93
  117.0508 4.1 76
  118.0313 2.2 41
  118.0591 3.2 59
  119.0604 2 37
  120.0178 4.9 91
  120.0498 2.9 54
  121.0302 4.6 86
  121.0626 0.8 14
  122.0363 1.2 22
  123.044 1.4 26
  124.0507 0.6 11
  127.0395 1.1 20
  128.0482 5.2 97
  129.0456 3.5 65
  130.0272 0.6 11
  130.0459 2.1 39
  130.0672 0.8 14
  131.0595 7 131
  132.0527 4.3 80
  133.0293 3.2 59
  134.0462 3.6 67
  135.058 4.1 76
  136.0148 2.5 46
  136.0378 0.6 11
  137.0217 2.5 46
  137.0452 12.8 239
  140.0472 0.8 14
  141.0436 3 56
  142.0348 0.7 13
  142.0498 0.6 11
  143.0618 4.3 80
  144.0521 6.3 118
  145.0256 0.6 11
  145.0411 0.7 13
  145.0762 2.3 43
  146.0239 4.8 89
  146.0609 2.1 39
  147.0667 10.7 200
  148.0407 2 37
  148.0731 5.5 103
  149.0225 3.6 67
  149.0797 0.7 13
  150.0526 1 18
  151.0379 3.2 59
  152.0438 1.3 24
  153.0448 1.6 29
  154.0413 0.8 14
  155.0592 3.3 61
  156.0481 6.3 118
  157.0374 2.5 46
  158.0475 4 74
  158.0669 1.4 26
  159.0294 0.6 11
  159.0584 3.5 65
  160.0463 2.7 50
  160.0766 0.6 11
  161.0217 0.8 14
  161.0404 0.6 11
  161.0813 4.5 84
  162.0571 1.6 29
  162.0867 0.8 14
  163.0518 10.2 191
  165.0181 0.6 11
  167.0494 0.7 13
  168.0535 4 74
  169.04 1.2 22
  170.0467 0.6 11
  170.07 1.5 28
  171.0587 10.5 196
  172.0362 0.8 14
  172.0531 0.6 11
  172.0732 3.3 61
  173.0302 0.8 14
  173.0755 7.5 140
  174.0615 3.8 71
  175.0612 4.6 86
  176.0698 9.1 170
  177.0762 3 56
  179.0321 1.1 20
  182.0724 0.9 16
  183.0561 3 56
  184.0523 5.1 95
  185.0342 0.6 11
  185.0823 6.8 127
  186.0667 0.7 13
  187.0543 6.8 127
  187.0952 2.8 52
  188.047 1.9 35
  189.0429 0.8 14
  189.0764 9.1 170
  190.0862 1.1 20
  196.0502 1.6 29
  197.0813 1.3 24
  198.0661 3.2 59
  199.0603 3.3 61
  199.101 0.8 14
  200.0694 13 243
  201.0756 18.7 350
  202.0393 0.8 14
  202.0587 1.4 26
  203.0519 3.6 67
  204.0617 0.7 13
  212.051 1.4 26
  213.0774 4.8 89
  214.0127 0.6 11
  214.0601 0.6 11
  214.0843 1.2 22
  215.0553 1.4 26
  215.0907 7.2 134
  216.0618 0.7 13
  217.0724 10.4 194
  219.082 0.8 14
  225.0804 1.1 20
  227.0547 1.5 28
  228.0681 1 18
  229.0717 9.4 176
  231.0448 0.7 13
  243.0933 1.1 20
  245.0646 4.8 89
  246.0748 2.1 39
  253.0724 0.7 13
  259.0835 0.6 11
//