ACCESSION: MSBNK-BAFG-CSL2311095027
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0553-1391000000-fcd526b82067ffc10b9c
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  68.0179 12.1 140
  70.0327 2.7 31
  77.0403 1 11
  81.0366 0.9 10
  94.0444 1.3 15
  95.0246 45 521
  105.0336 1.4 16
  106.0421 1.2 13
  107.0588 3 34
  109.05 1 11
  110.0576 10.9 126
  111.0657 3.7 42
  120.0202 1.7 19
  121.0329 1.2 13
  131.0604 1 11
  137.0447 86.2 999
  139.072 1.3 15
  141.0478 0.9 10
  146.0227 2 23
  146.0648 1.1 12
  147.065 1.3 15
  148.0754 1.6 18
  149.0214 1.8 20
  151.0381 2 23
  152.0455 1.4 16
  159.0578 1.2 13
  161.0241 1 11
  161.082 1.7 19
  163.0503 17 197
  165.017 4 46
  170.0686 0.9 10
  171.055 1.7 19
  172.0626 2.3 26
  173.0739 4.9 56
  174.0846 0.9 10
  175.0573 1.5 17
  176.07 3.5 40
  177.0736 3 34
  179.0343 1.7 19
  184.0462 1.2 13
  185.0444 1 11
  185.0804 6.4 74
  187.054 4.7 54
  187.0971 6 69
  188.0442 3.7 42
  189.0774 1.3 15
  195.0633 4.4 50
  198.0657 1 11
  199.0712 3 34
  199.097 3.3 38
  200.0674 5.6 64
  201.0754 30.6 354
  202.0617 1 11
  202.0846 1.1 12
  203.05 1.1 12
  203.0925 0.9 10
  204.0622 1.1 12
  205.0673 2.9 33
  213.0769 6.4 74
  214.0824 6.8 78
  215.0915 34.9 404
  216.0252 1.8 20
  216.0707 1.3 15
  216.0987 6.3 73
  217.0698 5.8 67
  218.0761 1.3 15
  219.0851 2.7 31
  225.0748 1.8 20
  226.0774 0.9 10
  227.0893 2.8 32
  228.0611 1.3 15
  229.0696 13.5 156
  230.0746 2.1 24
  231.0402 2 23
  231.0856 1.5 17
  232.0588 1.4 16
  233.0555 2.4 27
  241.0717 1.2 13
  242.0805 1.8 20
  243.0867 21.5 249
  244.0946 80.1 928
  245.0657 3.9 45
  246.0741 13.3 154
  247.0822 10.8 125
  253.0696 1.3 15
  254.0778 1.2 13
  257.0657 3.2 37
  258.0499 1.4 16
  258.0695 1.3 15
  259.08 14.5 168
  260.088 8.6 99
  261.098 12.9 149
  269.0704 1.7 19
  271.0823 35.3 409
  272.0891 7.9 91
  273.0598 4.6 53
  273.0968 1.8 20
  275.0758 79 915
  287.0757 1.1 12
  289.0928 56.8 658
  290.0989 5.9 68
  305.1239 81.4 943
//