ACCESSION: MSBNK-Eawag-EQ01045606
RECORD_TITLE: Hexa(methoxymethyl)melamine; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014i-9300000000-fc65c398079e4c192713
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.029 C2H3N2+ 1 55.0291 -1.44
  56.0495 C3H6N+ 1 56.0495 -0.32
  57.0448 C2H5N2+ 1 57.0447 0.94
  69.0446 C3H5N2+ 1 69.0447 -1.18
  80.0242 C3H2N3+ 1 80.0243 -1.29
  82.0401 C3H4N3+ 1 82.04 1.89
  94.0399 C4H4N3+ 1 94.04 -0.55
  96.0556 C4H6N3+ 1 96.0556 -0.19
  107.0355 C4H3N4+ 1 107.0352 2.19
  123.0664 C5H7N4+ 1 123.0665 -0.92
  136.0619 C5H6N5+ 1 136.0618 1.17
  148.0618 C6H6N5+ 1 148.0618 -0.01
  150.077 C6H8N5+ 1 150.0774 -3.03
  177.0883 C7H9N6+ 1 177.0883 0.03
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.029 2203892 96
  56.0495 804007.6 35
  57.0448 395994.8 17
  69.0446 22856234 999
  80.0242 1692070 73
  82.0401 711514.8 31
  94.0399 1233386.2 53
  96.0556 3315711.8 144
  107.0355 294097.8 12
  123.0664 618129.3 27
  136.0619 536411.1 23
  148.0618 744882.1 32
  150.077 341483.7 14
  177.0883 9866009 431
//