ACCESSION: MSBNK-Athens_Univ-AU247104
RECORD_TITLE: Hexa(methoxymethyl)melamine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 391.2292
MS$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$SPLASH: splash10-004i-0900000000-c36e456e2ea93291eef6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  177.0877 C7H9N6+ 5 177.0883 -3.35
  178.0896 C6[13]CH9N6+ 1 178.0922 -14.46
  193.1187 C7H17N2O4+ 6 193.1183 1.97
  207.0978 C8H11N6O+ 5 207.0989 -5.2
  208.0999 C7[13]CH11N6O+ 1 208.1028 -13.75
  209.1136 C7H17N2O5+ 5 209.1132 2.12
  253.1412 C10H17N6O2+ 6 253.1408 1.69
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  177.0877 196100 999
  178.0896 23552 119
  193.1187 1492 7
  207.0978 13648 69
  208.0999 1764 8
  209.1136 1180 6
  253.1412 3688 18
//