ACCESSION: MSBNK-BAFG-CSL2311095025
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$SPLASH: splash10-002u-0290000000-1c4c35d24d4e403b499e
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  68.0171 9.8 63
  70.0327 2.7 17
  95.0251 62.9 410
  106.042 2 13
  110.0588 14.5 94
  111.0668 5.1 33
  120.0188 2 13
  134.0397 1.6 10
  135.0485 1.7 11
  137.0456 127.5 831
  146.0243 1.8 11
  151.0404 1.9 12
  152.0469 1.7 11
  161.0807 1.9 12
  163.0508 15.2 99
  165.0162 4.5 29
  172.0635 2.3 15
  173.0791 2.2 14
  176.071 2.9 18
  177.0751 2.2 14
  179.0334 2.3 15
  185.0824 6.8 44
  187.0598 3.1 20
  187.0991 8.1 52
  188.0434 8.1 52
  188.1088 1.9 12
  195.0651 7.2 46
  198.0655 1.7 11
  199.0719 5.8 37
  199.0979 3.6 23
  200.0695 2.3 15
  201.0769 42 274
  202.052 1.7 11
  202.08 1.9 12
  205.0706 5 32
  213.0776 6 39
  214.0849 11.8 76
  215.0928 58.1 379
  216.0283 2.5 16
  216.1 13.3 86
  217.0697 2.5 16
  219.0879 4.3 28
  227.092 5.2 33
  229.0714 17.2 112
  230.0807 4.4 28
  231.0447 2 13
  231.0888 2.7 17
  233.0578 5.6 36
  242.0789 2 13
  243.0876 31.7 206
  244.0954 130.8 853
  245.0674 3.6 23
  246.0755 17.6 114
  247.0817 19.2 125
  253.0706 1.8 11
  254.0788 2.1 13
  257.0651 5 32
  258.0512 3.3 21
  259.0836 24.9 162
  260.0887 10.6 69
  261.0988 21.6 140
  271.083 64.3 419
  272.0879 4.9 31
  273.0614 8.1 52
  273.0966 2.9 18
  275.0782 153.1 999
  289.0938 97.4 635
  290.1 1.9 12
  305.1252 27.8 181
//