ACCESSION: MSBNK-Athens_Univ-AU247105
RECORD_TITLE: Hexa(methoxymethyl)melamine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.641 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$FOCUSED_ION: BASE_PEAK 391.229
MS$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$SPLASH: splash10-004i-0900000000-02cfa1c5b315a8fadc30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0662 C5H7N4+ 4 123.0665 -2.88
  136.0603 C4H10NO4+ 4 136.0604 -0.66
  148.0609 C5H10NO4+ 4 148.0604 3.36
  149.0706 C8H9N2O+ 4 149.0709 -2.46
  150.0763 C5H12NO4+ 4 150.0761 1.66
  177.0877 C6H13N2O4+ 5 177.087 3.89
  178.0899 C5[13]CH13N2O4+ 1 178.0909 -5.72
  193.1185 C7H17N2O4+ 6 193.1183 1.04
  207.0987 C8H11N6O+ 5 207.0989 -1.02
  209.1119 C5H15N5O4+ 5 209.1119 0.17
  253.1387 C9H21N2O6+ 6 253.1394 -2.65
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  123.0662 556 5
  136.0603 660 6
  148.0609 1664 15
  149.0706 556 5
  150.0763 1928 17
  177.0877 109688 999
  178.0899 11376 103
  193.1185 1540 14
  207.0987 788 7
  209.1119 1216 11
  253.1387 892 8
//