ACCESSION: MSBNK-BAFG-CSL2311095015
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014i-9700000000-46227c12e3f9c813a919
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  40.0272 1.2 39
  41.0347 1.7 55
  43.0368 3.4 111
  52.0233 1.2 39
  52.0358 1.4 46
  53.0084 0.9 29
  53.0186 0.4 13
  55.0305 0.8 26
  64.0347 0.9 29
  65.0193 2 65
  65.0429 5.7 187
  66.0186 1 32
  66.0367 0.5 16
  66.051 0.6 19
  67.0321 3.9 128
  67.0448 0.5 16
  67.0578 0.5 16
  68.018 30.4 999
  68.0475 1.6 52
  69.0045 1.4 46
  69.048 0.8 26
  69.0584 0.4 13
  70.0312 1.3 42
  74.0184 0.7 23
  75.0248 2.4 78
  76.0213 1.1 36
  76.0337 2 65
  77.0186 0.6 19
  77.0284 0.6 19
  77.0408 10 328
  78.0358 2.7 88
  78.0462 1.5 49
  79.0213 1 32
  79.0446 3.4 111
  80.0298 1.6 52
  80.0496 3.6 118
  81.0347 1.8 59
  83.0489 1.8 59
  87.0247 0.7 23
  88.0224 1.5 49
  89.0395 5.1 167
  90.0343 4.9 161
  91.0406 0.5 16
  91.0562 1.5 49
  92.0264 4.4 144
  92.0498 1.6 52
  93.012 0.7 23
  93.0329 0.5 16
  93.0454 1.5 49
  94.0034 0.9 29
  94.0399 0.7 23
  94.0514 0.7 23
  94.0626 0.5 16
  95.0242 7.1 233
  95.048 1.5 49
  99.0243 0.4 13
  100.0172 0.8 26
  101.0397 1.6 52
  102.0346 3.2 105
  103.0284 1.1 36
  103.0425 1.5 49
  104.0356 2.4 78
  104.0491 2.7 88
  105.0445 9.2 302
  106.0288 0.4 13
  106.0526 3 98
  107.0122 1 32
  107.0698 0.4 13
  108.0193 1.3 42
  109.0272 1.3 42
  109.0498 2.4 78
  110.0579 2.3 75
  114.0343 4.2 138
  115.0388 1.4 46
  116.0508 3.5 115
  117.0493 2.5 82
  118.035 1.8 59
  118.052 0.8 26
  118.0691 0.5 16
  119.0411 0.4 13
  119.0589 1.2 39
  120.0191 1.3 42
  120.0555 4.8 157
  121.0297 2 65
  121.0613 0.6 19
  122.0344 0.8 26
  126.0338 0.8 26
  127.0357 0.8 26
  128.048 1.4 46
  129.0431 3.3 108
  130.0381 2.6 85
  131.0339 0.4 13
  131.0578 1.6 52
  132.0477 1 32
  135.065 0.8 26
  136.0121 0.5 16
  136.0428 0.4 13
  137.019 0.4 13
  141.044 1.7 55
  142.0506 1.5 49
  143.0625 1.3 42
  144.0552 2.5 82
  145.0366 0.7 23
  146.0377 0.4 13
  146.0728 0.9 29
  147.0662 4.5 147
  148.0703 0.6 19
  149.0269 0.6 19
  151.0404 0.7 23
  153.0411 0.7 23
  154.0366 1.1 36
  155.0605 0.6 19
  156.056 0.9 29
  157.0409 0.8 26
  158.0481 1.7 55
  159.0705 0.5 16
  161.0825 0.4 13
  163.0602 0.9 29
  168.0526 1 32
  169.0434 0.7 23
  171.0637 2 65
  173.0674 0.6 19
  174.0653 0.6 19
  175.0599 0.8 26
  184.039 0.6 19
  187.0581 0.6 19
  189.0761 1.8 59
  199.0501 0.4 13
  200.0685 0.9 29
  201.0738 0.7 23
  213.0846 0.5 16
//