ACCESSION: MSBNK-BAFG-CSL2311095026
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00ks-2690000000-de2831eb914060dbfd5a
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  68.0174 23.1 282
  70.0318 5.1 62
  77.0411 2.7 33
  79.0565 0.8 9
  80.0523 1.1 13
  81.0348 1.8 22
  83.0516 1.9 23
  94.0401 1.8 22
  95.0251 80 979
  105.0343 1.2 14
  105.0446 0.9 11
  106.041 2.7 33
  107.0587 5.6 68
  109.0274 1.3 15
  109.049 0.9 11
  109.0592 0.9 11
  110.0586 19 232
  111.0654 5.9 72
  118.0299 0.8 9
  119.0603 0.9 11
  120.0206 3.1 37
  121.0292 2.2 26
  122.0368 1 12
  123.0448 1.6 19
  124.0535 1.3 15
  128.0484 1.1 13
  131.0601 1.8 22
  133.0277 2.7 33
  134.0362 1.3 15
  135.0509 3.9 47
  137.0453 81.6 999
  139.0737 1 12
  143.058 1.5 18
  145.075 1.7 20
  146.0227 5.3 64
  146.0585 1.1 13
  147.0639 2.3 28
  148.0742 4.2 51
  149.0215 2.7 33
  149.0737 1.6 19
  151.0391 3.9 47
  152.0458 2.3 28
  154.0584 0.8 9
  155.0609 1.3 15
  156.0448 1.7 20
  157.0778 1.3 15
  158.0442 1.2 14
  159.0562 2.4 29
  160.0424 1.1 13
  160.0726 1.9 23
  161.0248 2 24
  161.0798 2.8 34
  163.0511 32.1 392
  165.0181 6 73
  167.0692 1.3 15
  168.0529 1.3 15
  170.0719 2.2 26
  171.056 4.7 57
  172.0609 3.7 45
  173.0764 8.4 102
  174.0613 1.3 15
  175.0611 2.1 25
  176.0676 9.5 116
  177.0762 6 73
  179.0328 4.1 50
  183.0587 2 24
  184.0403 1.1 13
  184.0543 1.8 22
  185.0425 0.9 11
  185.0822 12 146
  186.0586 1 12
  187.0674 1.4 17
  187.0978 8 97
  188.0443 9.9 121
  188.1029 1.4 17
  189.0775 5.4 66
  190.0848 1 12
  191.0913 0.9 11
  195.0645 2.7 33
  196.051 1.3 15
  198.0659 2.8 34
  198.0895 1.3 15
  199.0671 3.4 41
  199.0974 5.4 66
  200.069 10.8 132
  201.0762 54.6 668
  202.0485 2.8 34
  203.0513 2.5 30
  204.034 1 12
  204.0628 3.5 42
  205.0698 5.5 67
  212.0447 1.9 23
  213.0763 12.8 156
  214.0163 1.5 18
  214.0838 6.3 77
  215.0551 1.3 15
  215.0923 58.6 717
  216.0298 2.7 33
  216.0999 4.8 58
  217.0703 10.2 124
  218.0814 2.2 26
  219.0776 1.6 19
  219.0934 1.6 19
  225.0771 3.4 41
  226.0616 1.5 18
  227.0573 1.5 18
  227.092 2.3 28
  228.0657 2.3 28
  229.0707 23.2 284
  230.078 1.4 17
  231.0406 3.6 44
  231.0849 1.4 17
  232.0574 1.7 20
  233.0528 3.2 39
  241.0736 1.5 18
  242.0509 0.9 11
  242.0772 3.6 44
  243.0876 24.8 303
  244.0635 1.2 14
  244.0951 13.2 161
  245.0652 9.9 121
  246.0747 28.1 344
  247.0821 11.1 135
  253.07 2.4 29
  254.0816 2.8 34
  257.0673 5.7 69
  258.0458 1.2 14
  259.0836 17.8 217
  260.0908 1.8 22
  261.0971 6.4 78
  269.0679 3.5 42
  271.083 30.2 369
  272.0625 1.1 13
  273.0585 7.4 90
  275.0771 34.6 423
  287.0766 0.9 11
  289.0929 30.2 369
//