ACCESSION: MSBNK-Eawag-EQ01045605
RECORD_TITLE: Hexa(methoxymethyl)melamine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10456

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: PUBCHEM CID:62479
CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56259

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.393 min

MS$FOCUSED_ION: BASE_PEAK 359.2034
MS$FOCUSED_ION: PRECURSOR_M/Z 391.23
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-004i-4900000000-df97e5900b3137cbb65e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.029 C2H3N2+ 1 55.0291 -1.44
  56.0495 C3H6N+ 1 56.0495 0.43
  57.0445 C2H5N2+ 1 57.0447 -3.34
  69.0447 C3H5N2+ 1 69.0447 -1.07
  80.0244 C3H2N3+ 1 80.0243 1.09
  82.04 C3H4N3+ 1 82.04 -0.06
  94.0402 C4H4N3+ 1 94.04 1.96
  96.0555 C4H6N3+ 1 96.0556 -1.22
  107.0354 C4H3N4+ 1 107.0352 1.55
  123.066 C5H7N4+ 1 123.0665 -4.45
  136.0617 C5H6N5+ 1 136.0618 -0.74
  148.0617 C6H6N5+ 1 148.0618 -0.52
  150.0776 C6H8N5+ 1 150.0774 1.35
  177.0883 C7H9N6+ 1 177.0883 -0.4
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.029 1115960 28
  56.0495 638744.9 16
  57.0445 502827.1 12
  69.0447 14915697 376
  80.0244 372703.9 9
  82.04 689902.2 17
  94.0402 791611.1 20
  96.0555 5162901.5 130
  107.0354 333051.1 8
  123.066 1033956.3 26
  136.0617 718114.7 18
  148.0617 1581085.9 39
  150.0776 1065166.4 26
  177.0883 39527456 999
//