ACCESSION: MSBNK-Eawag-EQ01045604
RECORD_TITLE: Hexa(methoxymethyl)melamine; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-698478cfbeb8d0112a93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0446 C3H5N2+ 1 69.0447 -1.4
  82.0397 C3H4N3+ 1 82.04 -3.6
  96.0554 C4H6N3+ 1 96.0556 -2.01
  123.0665 C5H7N4+ 1 123.0665 -0.55
  148.0618 C6H6N5+ 1 148.0618 0.2
  150.0772 C6H8N5+ 1 150.0774 -1.6
  177.0881 C7H9N6+ 1 177.0883 -1.09
  193.1192 C8H13N6+ 2 193.1196 -2.32
  207.0991 C8H11N6O+ 1 207.0989 0.99
  253.1406 C10H17N6O2+ 2 253.1408 -0.52
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.0446 4042904 39
  82.0397 435233.8 4
  96.0554 3153224.5 30
  123.0665 1110679.8 10
  148.0618 742804.5 7
  150.0772 662092.9 6
  177.0881 101675936 999
  193.1192 1038587.3 10
  207.0991 921480.1 9
  253.1406 538923.5 5
//