MassBank Record: MSBNK-BAFG-CSL2311095024
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
//