MassBank Record: MSBNK-Eawag-EQ01045607
ACCESSION: MSBNK-Eawag-EQ01045607
RECORD_TITLE: Hexa(methoxymethyl)melamine; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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-9000000000-b1d461c87ed4ca1fff5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.43
56.0496 C3H6N+ 1 56.0495 2.2
68.0242 C2H2N3+ 1 68.0243 -1.67
69.0447 C3H5N2+ 1 69.0447 -0.52
80.0243 C3H2N3+ 1 80.0243 -0.15
82.0399 C3H4N3+ 1 82.04 -1.18
94.0399 C4H4N3+ 1 94.04 -0.79
96.0558 C4H6N3+ 1 96.0556 1.4
107.0352 C4H3N4+ 1 107.0352 -0.59
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
55.0291 2905050 152
56.0496 544549 28
68.0242 512570.2 26
69.0447 19008690 999
80.0243 4876137.5 256
82.0399 476163.5 25
94.0399 600560.3 31
96.0558 698696.8 36
107.0352 373790.3 19
//
system version 2.2.8-SNAPSHOT