MassBank Record: SM881201



 Hexa(methoxymethyl)melamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 56259
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //