ACCESSION: MSBNK-BAFG-CSL2311095017
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0i0a-3950000000-67c7e03ae024b7f6bbce
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
  43.0401 1 13
  52.0257 0.7 9
  65.02 0.8 11
  65.0449 1.6 22
  67.0269 2.2 30
  68.018 36.6 503
  68.047 0.8 11
  69.0003 0.8 11
  69.0478 1 13
  70.0327 5.6 77
  77.0411 5.7 78
  78.05 1.4 19
  79.0561 0.8 11
  80.0531 2.2 30
  81.0358 3.9 53
  83.0503 2.4 33
  90.0344 1.8 24
  92.0277 1.9 26
  93.0344 1.5 20
  94.0423 1.8 24
  95.0252 72.6 999
  96.0606 1.2 16
  102.0454 0.9 12
  104.0486 2.1 28
  105.0371 5.9 81
  106.0393 2.2 30
  106.0509 1.7 23
  107.0119 0.9 12
  107.0596 12 165
  108.0214 0.8 11
  109.0283 1.7 23
  109.0499 3.7 50
  110.0587 16.7 229
  111.0647 3.7 50
  114.0323 1 13
  116.0486 2.1 28
  117.0565 1.4 19
  118.0275 1.7 23
  118.0637 1.3 17
  119.0599 1 13
  120.0188 4.7 64
  120.0467 0.8 11
  121.0303 2.9 39
  122.0325 1.3 17
  123.0428 1 13
  124.0499 0.8 11
  128.0503 2.3 31
  129.0428 1 13
  130.0406 1.4 19
  130.0624 0.8 11
  131.0594 5.6 77
  132.0482 4.1 56
  133.028 3.1 42
  134.0488 1.7 23
  135.057 4.5 61
  136.0173 1.9 26
  137.0455 40.1 551
  141.0421 1.1 15
  142.0523 0.8 11
  143.0303 0.9 12
  143.0599 3.3 45
  144.0499 2.2 30
  144.067 1.2 16
  145.0394 0.9 12
  145.0737 2.1 28
  146.0236 5.1 70
  146.0623 3.3 45
  147.0654 6.5 89
  148.0403 1.7 23
  148.0728 6.4 88
  149.0214 3.8 52
  149.0802 1.4 19
  150.0557 0.8 11
  151.0393 4.5 61
  152.0475 2.5 34
  153.0475 1.2 16
  155.0607 2.5 34
  156.0477 4 55
  156.0689 0.8 11
  157.0425 1.9 26
  157.0727 1.1 15
  158.0483 2.7 37
  159.0536 4 55
  160.0444 3.4 46
  160.0727 1.9 26
  161.024 1.5 20
  161.0817 3 41
  163.0513 25.2 346
  165.0175 2.8 38
  168.0557 2.7 37
  169.0389 0.7 9
  169.0617 0.8 11
  170.0306 0.8 11
  170.0709 1.9 26
  171.0561 9.9 136
  172.0428 1 13
  172.0675 5.7 78
  173.0511 1.1 15
  173.0769 9.2 126
  174.0595 2.3 31
  174.0814 0.9 12
  175.0452 0.8 11
  175.0609 5 68
  176.0696 12.2 167
  177.0748 4.9 67
  179.0354 1.8 24
  183.0554 3 41
  184.0505 6.2 85
  185.0824 9.9 136
  186.0542 1.4 19
  187.0604 7.7 105
  187.0973 7.9 108
  188.0443 5.8 79
  188.0633 0.9 12
  189.0172 0.9 12
  189.0756 9 123
  190.0841 1.3 17
  191.0931 1.4 19
  195.0635 0.8 11
  196.0511 1.4 19
  197.085 1 13
  198.068 3 41
  198.0886 0.9 12
  199.0586 3.3 45
  199.0976 2.2 30
  200.069 19.5 268
  201.0771 40.8 561
  202.0575 0.9 12
  202.0791 0.8 11
  203.0517 3.6 49
  204.0629 2.1 28
  205.0688 1.5 20
  212.0492 1.6 22
  213.0765 10.5 144
  214.0123 1.1 15
  214.0837 2.8 38
  215.0533 2.4 33
  215.0928 26.5 364
  216.03 1.1 15
  216.0648 1.1 15
  217.072 15.7 216
  218.0782 1.8 24
  219.0917 0.8 11
  225.0746 2.3 31
  226.0618 0.9 12
  227.0584 1 13
  227.083 0.9 12
  228.039 1.1 15
  228.0638 2 27
  229.0725 17.4 239
  231.0439 1.8 24
  232.0599 0.9 12
  241.0749 1.6 22
  242.085 1.9 26
  243.0877 8.3 114
  244.1005 0.8 11
  245.0668 9.9 136
  246.0737 11.9 163
  247.084 2.4 33
  253.0741 1.5 20
  254.0742 1.2 16
  257.0676 1.9 26
  259.0823 4.3 59
  269.0694 1.1 15
  271.0816 3.9 53
  273.0602 0.8 11
  275.0787 3.4 46
  289.0964 3.2 44
//