ACCESSION: MSBNK-CASMI_2016-SM822601
RECORD_TITLE: Hexa(methoxymethyl)melamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8226
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$EXACT_MASS: 390.22268
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.935 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2296
MS$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 2.3.1
PK$SPLASH: splash10-004i-0961000000-6436ea721d379c509db7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0448 C3H5N2+ 1 69.0447 1.47
82.0401 C3H4N3+ 1 82.04 1.33
84.0556 C3H6N3+ 1 84.0556 -0.08
94.04 C4H4N3+ 1 94.04 0.04
96.0557 C4H6N3+ 1 96.0556 0.91
121.0509 C5H5N4+ 1 121.0509 -0.06
123.0665 C5H7N4+ 1 123.0665 -0.17
148.0617 C6H6N5+ 1 148.0618 -0.33
150.0776 C6H8N5+ 1 150.0774 1.17
177.0884 C7H9N6+ 1 177.0883 0.61
191.104 C8H11N6+ 1 191.104 -0.06
193.1199 C8H13N6+ 1 193.1196 1.48
207.099 C8H11N6O+ 1 207.0989 0.68
209.1149 C8H13N6O+ 2 209.1145 1.74
223.1301 C9H15N6O+ 1 223.1302 -0.51
239.1254 C9H15N6O2+ 2 239.1251 1.08
253.141 C10H17N6O2+ 2 253.1408 0.85
269.136 C10H17N6O3+ 2 269.1357 1.15
283.1516 C11H19N6O3+ 2 283.1513 0.92
301.1623 C11H21N6O4+ 2 301.1619 1.5
315.178 C12H23N6O4+ 2 315.1775 1.34
329.1935 C13H25N6O4+ 2 329.1932 1.01
345.1891 C15H27N3O6+ 2 345.1894 -1.02
359.2041 C14H27N6O5+ 1 359.2037 0.88
377.2145 C14H29N6O6+ 1 377.2143 0.4
391.2305 C15H31N6O6+ 1 391.23 1.38
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
69.0448 2583346 21
82.0401 364892.4 3
84.0556 124931.6 1
94.04 121873.8 1
96.0557 2234251 18
121.0509 128345.4 1
123.0665 620464.6 5
148.0617 401074.2 3
150.0776 373336 3
177.0884 119454216 999
191.104 443082.6 3
193.1199 1193525 9
207.099 34350952 287
209.1149 1096835.1 9
223.1301 128634.8 1
239.1254 456343 3
253.141 2562177.5 21
269.136 1310702.4 10
283.1516 47692604 398
301.1623 2007025.6 16
315.178 1900362.5 15
329.1935 1134971.9 9
345.1891 222804.8 1
359.2041 9948438 83
377.2145 2265997 18
391.2305 1077889.5 9
//
