ACCESSION: MSBNK-BAFG-CSL2311095024
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0fvi-9100000000-6ca084c27acc282a5551
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  40.0307 1.2 148
  43.0401 3.5 431
  52.0231 1.7 209
  52.0349 2.2 271
  53.0082 2.6 320
  53.0435 0.6 74
  55.0343 0.7 86
  65.0186 1 123
  65.0449 1.4 172
  66.0152 1.1 135
  66.0264 0.5 61
  67.033 0.9 111
  68.0187 8.1 999
  68.0413 0.6 74
  68.9993 0.7 86
  74.0171 1.5 185
  75.013 0.5 61
  75.026 1.2 148
  76.0208 3.6 444
  77.0274 0.5 61
  77.0405 2.5 308
  78.0371 2.4 296
  79.0467 0.5 61
  87.0217 0.4 49
  88.0207 1.4 172
  89.0405 1.1 135
  90.0335 0.6 74
  92.0257 0.6 74
  94.0545 0.5 61
  95.0272 0.5 61
  99.016 0.6 74
  100.019 0.5 61
  102.0317 0.7 86
  103.0305 0.7 86
  104.0448 0.8 98
  105.046 1.6 197
  109.0525 0.5 61
  114.0314 0.6 74
  115.0416 0.6 74
  120.0575 0.5 61
  129.0429 0.4 49
  130.0387 0.6 74
//