ACCESSION: MSBNK-BAFG-CSL2311095022
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-066s-5910000000-80ee38ee826af729870c
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  40.0315 0.7 18
  41.034 0.5 13
  43.037 1 26
  43.0463 1 26
  52.0292 0.8 21
  53.0114 0.8 21
  53.0441 2.2 58
  55.0323 0.8 21
  65.0188 1.1 29
  65.0423 4.9 130
  66.0138 0.5 13
  66.0361 0.9 24
  66.0505 0.7 18
  67.0268 3.5 93
  67.0438 0.5 13
  68.0174 37.4 999
  69.0003 1 26
  69.0121 0.5 13
  69.0475 1.2 32
  70.0326 2.4 64
  71.0152 0.6 16
  75.026 0.8 21
  76.0333 0.9 24
  77.041 10.2 272
  78.0366 0.9 24
  78.0462 0.6 16
  79.0214 0.7 18
  79.0443 1.1 29
  80.0288 1.2 32
  80.0514 5.7 152
  81.0349 1.9 50
  81.0446 0.6 16
  83.0498 2.6 69
  89.0403 2.4 64
  90.037 5.2 138
  91.0625 0.5 13
  92.0284 3.3 88
  92.0508 1.2 32
  93.0073 0.9 24
  93.0375 1.9 50
  93.0563 0.5 13
  94.0054 0.7 18
  94.0401 1.3 34
  94.0518 2 53
  95.0254 24.9 665
  101.0386 1.7 45
  102.0333 1.4 37
  102.0456 0.8 21
  103.0449 2.1 56
  104.0498 4.1 109
  105.0433 6.9 184
  106.0509 5.9 157
  107.0134 1.1 29
  107.0443 0.8 21
  107.0592 6.7 178
  108.0215 1.8 48
  108.0485 0.7 18
  109.028 1.2 32
  109.0522 3.2 85
  110.0585 6.4 170
  111.0645 0.8 21
  114.033 2.7 72
  115.0425 1.2 32
  116.0487 4.3 114
  117.044 1.9 50
  117.0609 1.3 34
  118.0331 1.3 34
  118.0577 2.7 72
  119.0595 2.4 64
  120.0194 2.7 72
  120.0539 2.5 66
  120.0691 0.5 13
  121.0284 4.5 120
  121.0618 1.1 29
  122.0324 0.8 21
  123.0429 0.6 16
  124.0583 0.5 13
  126.0339 0.7 18
  127.0383 0.9 24
  128.0487 3.6 96
  129.0434 3.7 98
  130.0354 3.6 96
  131.0592 4.8 128
  132.0494 2 53
  133.026 0.4 10
  134.0451 1.2 32
  134.0593 0.5 13
  134.0716 0.4 10
  135.065 2.7 72
  136.015 1.8 48
  136.0632 0.6 16
  137.0222 1.8 48
  137.046 3.4 90
  140.0499 0.7 18
  141.0441 3.4 90
  142.0313 0.8 21
  142.0505 1.4 37
  143.0228 0.7 18
  143.0592 2.9 77
  144.0531 4.2 112
  145.0405 0.7 18
  145.0638 0.7 18
  145.0791 0.6 16
  146.0249 2.1 56
  146.0557 1.1 29
  146.0691 0.9 24
  147.0652 9.2 245
  148.0407 1 26
  148.0746 2.7 72
  149.0241 1.2 32
  150.0519 0.9 24
  151.0382 1.6 42
  153.0402 1.4 37
  154.0354 1.6 42
  154.0505 0.5 13
  155.0605 2.1 56
  156.0472 2.6 69
  157.0381 1.3 34
  157.0805 0.4 10
  158.0478 2.7 72
  158.0702 0.4 10
  159.0586 2.6 69
  160.0401 1.4 37
  161.0812 2 53
  162.0536 0.5 13
  162.065 0.5 13
  163.0612 2.5 66
  167.049 0.4 10
  168.0559 2.3 61
  169.0402 1.1 29
  170.0692 1.1 29
  171.0622 7 186
  172.0427 0.9 24
  172.0708 2 53
  173.0564 0.6 16
  173.0804 2.5 66
  174.0474 0.7 18
  174.0611 1.3 34
  175.0566 2.3 61
  176.0696 2.5 66
  177.079 0.8 21
  182.0326 0.5 13
  182.0613 0.4 10
  183.0444 0.8 21
  183.0646 0.7 18
  184.0523 2 53
  184.0748 0.6 16
  185.0804 2 53
  187.0552 3.1 82
  187.0936 0.7 18
  189.0769 4.7 125
  196.0515 1 26
  197.0353 0.6 16
  197.0809 0.8 21
  199.0612 1.2 32
  200.0449 0.5 13
  200.0682 6.5 173
  201.0775 5.9 157
  202.0557 0.6 16
  203.0427 1 26
  203.0558 0.5 13
  203.0619 0.4 10
  213.0768 2.2 58
  215.0531 0.7 18
  215.0902 0.6 16
  217.0741 2.7 72
  225.0783 0.7 18
  229.0744 1.3 34
  245.0659 1.4 37
//