ACCESSION: MSBNK-CASMI_2016-SM881201
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 8812
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 9.937 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.143
MS$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$SPLASH: splash10-004i-0971000000-588a5065ae7eac9b68f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0448 C3H5N2+ 1 69.0447 1.25
80.0247 C3H2N3+ 1 80.0243 4.84
82.0401 C3H4N3+ 1 82.04 1.61
96.0556 C4H6N3+ 1 96.0556 0.12
123.0665 C5H7N4+ 1 123.0665 -0.17
148.062 C6H6N5+ 1 148.0618 1.22
150.0774 C6H8N5+ 1 150.0774 0.15
177.0884 C7H9N6+ 1 177.0883 0.43
191.1044 C8H11N6+ 2 191.104 2.18
193.1199 C8H13N6+ 1 193.1196 1.64
207.099 C8H11N6O+ 1 207.0989 0.53
209.1147 C8H13N6O+ 1 209.1145 0.65
221.1151 C9H13N6O+ 2 221.1145 2.68
223.1302 C9H15N6O+ 1 223.1302 0.18
239.1251 C9H15N6O2+ 1 239.1251 0.12
253.1408 C10H17N6O2+ 2 253.1408 0.31
269.1357 C10H17N6O3+ 2 269.1357 0.24
283.1515 C11H19N6O3+ 2 283.1513 0.71
285.1673 C11H21N6O3+ 2 285.167 1.06
301.1622 C11H21N6O4+ 2 301.1619 1.19
315.1779 C12H23N6O4+ 2 315.1775 1.14
329.1937 C13H25N6O4+ 2 329.1932 1.56
345.1882 C13H25N6O5+ 2 345.1881 0.3
359.204 C14H27N6O5+ 1 359.2037 0.71
377.2146 C14H29N6O6+ 1 377.2143 0.65
391.2299 C15H31N6O6+ 1 391.23 -0.18
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
69.0448 2482596.8 19
80.0247 579790.4 4
82.0401 157134.8 1
96.0556 1857941.2 14
123.0665 418752.8 3
148.062 479817.5 3
150.0774 441201.1 3
177.0884 124885992 999
191.1044 276682.5 2
193.1199 1291830.1 10
207.099 41221656 329
209.1147 1178709.2 9
221.1151 135886.7 1
223.1302 320222.2 2
239.1251 580827.2 4
253.1408 3558293.5 28
269.1357 1897769.2 15
283.1515 62012404 496
285.1673 129569 1
301.1622 3010972 24
315.1779 2627204.2 21
329.1937 1713335.5 13
345.1882 345967.8 2
359.204 12364200 98
377.2146 2813683.8 22
391.2299 1761142 14
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