ACCESSION: MSBNK-BAFG-CSL2311095018
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-004i-9000000000-12ba1a7a484a4b8580fd
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  41.0351 1.3 236
  43.0388 4.1 744
  52.0246 2.1 381
  52.0347 0.7 127
  53.0093 2.2 399
  53.0433 0.7 127
  55.0333 0.7 127
  65.0169 1 181
  65.0293 0.6 108
  65.0425 1.2 217
  66.0124 0.5 90
  66.0241 0.9 163
  66.0402 0.5 90
  67.0306 1 181
  67.0425 0.7 127
  68.0193 5.5 999
  68.0363 0.8 145
  68.9997 0.5 90
  70.0299 0.5 90
  74.0184 2.4 435
  75.0127 1.4 254
  75.024 2 363
  76.0218 4.6 835
  77.0421 2 363
  78.0365 2.2 399
  79.0202 0.4 72
  79.0443 0.8 145
  80.0535 0.4 72
  87.0209 0.6 108
  88.0206 0.9 163
  89.0399 1.3 236
  90.0399 0.8 145
  92.0273 0.6 108
  93.0474 0.6 108
  99.0115 0.6 108
  100.02 0.6 108
  102.0307 0.4 72
  105.0454 0.8 145
  109.05 0.4 72
  114.0367 0.6 108
  120.0578 0.5 90
//