ACCESSION: MSBNK-Athens_Univ-AU247106
RECORD_TITLE: Hexa(methoxymethyl)melamine; LC-ESI-QTOF; MS2; CE: Ramp 23.4-35.1 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2471
CH$NAME: Hexa(methoxymethyl)melamine
CH$NAME: 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H30N6O6
CH$EXACT_MASS: 390.2226827
CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC
CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3
CH$LINK: CAS
3089-11-0
CH$LINK: PUBCHEM
CID:62479
CH$LINK: INCHIKEY
BNCADMBVWNPPIZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
56259
CH$LINK: COMPTOX
DTXSID9027520
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.4-35.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.629 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 391.2303
MS$FOCUSED_ION: PRECURSOR_M/Z 391.23
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-056r-0790000000-1021f728a8761d337fb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
177.0879 C6H13N2O4+ 5 177.087 5.43
178.0903 C5[13]CH13N2O4+ 1 178.0909 -3.29
193.1189 C7H17N2O4+ 6 193.1183 3.05
207.0984 C12H15O3+ 5 207.1016 -15.5
208.1007 C11[13]CH15O3+ 1 208.1055 -23.08
209.1026 C12H15O2[18]O+ 1 209.1064 -18.11
209.1122 C10[13]C2H15O3+ 1 209.1088 16.2
225.1083 C7H17N2O6+ 6 225.1081 1.04
239.1228 C6H17N5O5+ 6 239.1224 1.78
253.1407 C10H17N6O2+ 6 253.1408 -0.13
254.1443 C9[13]CH17N6O2+ 1 254.1447 -1.51
283.1507 C11H19N6O3+ 4 283.1513 -2.1
284.1537 C10[13]CH19N6O3+ 1 284.1552 -5.29
285.1579 C15H19N5O+ 5 285.1584 -1.81
301.1609 C11H21N6O4+ 3 301.1619 -3.31
329.1915 C13H25N6O4+ 2 329.1932 -5.1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
177.0879 166228 999
178.0903 17628 105
193.1189 1136 6
207.0984 142928 858
208.1007 19116 114
209.1026 1144 6
209.1122 1352 8
225.1083 2972 17
239.1228 1104 6
253.1407 7524 45
254.1443 864 5
283.1507 40012 240
284.1537 5612 33
285.1579 940 5
301.1609 3260 19
329.1915 2232 13
//
