ACCESSION: MSBNK-Athens_Univ-AU247101
RECORD_TITLE: Hexa(methoxymethyl)melamine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 7.624 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$FOCUSED_ION: BASE_PEAK 391.2301
MS$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: splash10-0a59-0049000000-1a00b6cc5b4fdc5ff101
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
177.0877 C7H9N6+ 5 177.0883 -3.54
207.0983 C5H13N5O4+ 5 207.0962 9.89
208.1001 C4[13]CH13N5O4+ 1 208.1001 -0.07
283.1514 C15H23O5+ 4 283.154 -9.12
284.1539 C14[13]CH23O5+ 1 284.1579 -14.08
285.1551 C13[13]C2H23O5+ 1 285.1613 -21.55
301.1617 C11H21N6O4+ 3 301.1619 -0.5
302.1641 C10[13]CH21N6O4+ 1 302.1658 -5.48
315.1779 C12H23N6O4+ 2 315.1775 1.1
329.1924 C13H25N6O4+ 2 329.1932 -2.46
345.1866 C13H25N6O5+ 2 345.1881 -4.44
359.2041 C14H27N6O5+ 1 359.2037 1.05
360.2065 C13[13]CH27N6O5+ 1 360.2076 -3.15
361.2081 C12[13]C2H27N6O5+ 1 361.211 -7.91
377.2142 C14H29N6O6+ 1 377.2143 -0.4
378.2171 C13[13]CH29N6O6+ 1 378.2182 -3.04
391.2294 C15H31N6O6+ 1 391.23 -1.38
392.2331 C14[13]CH31N6O6+ 1 392.2339 -2.03
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
177.0877 5904 16
207.0983 31748 91
208.1001 2612 7
283.1514 210684 606
284.1539 24616 70
285.1551 2932 8
301.1617 20412 58
302.1641 2952 8
315.1779 2168 6
329.1924 4212 12
345.1866 2968 8
359.2041 347284 999
360.2065 50308 144
361.2081 6120 17
377.2142 92308 265
378.2171 17484 50
391.2294 9456 27
392.2331 1816 5
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