ACCESSION: MSBNK-LCSB-LU046404
RECORD_TITLE: Atraton; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 464
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7097
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7095
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Atraton
CH$NAME: 4-N-ethyl-6-methoxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇N₅O
CH$EXACT_MASS: 211.1433
CH$SMILES: CCNC1=NC(NC(C)C)=NC(OC)=N1
CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
CH$LINK: CAS 1610-17-9
CH$LINK: CHEBI 82220
CH$LINK: KEGG C19098
CH$LINK: PUBCHEM CID:15359
CH$LINK: INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14620

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.594 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40943089.84375
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 2.99.2

PK$SPLASH: splash10-00di-5900000000-51cf08ec49e20b85259a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -0.92
  53.9976 C2NO+ 1 53.9974 2.2
  57.0447 C2H5N2+ 1 57.0447 0.24
  58.0287 C2H4NO+ 1 58.0287 -0.43
  68.0243 C2H2N3+ 1 68.0243 -0.4
  69.0083 C2HN2O+ 1 69.0083 -0.13
  71.0604 C3H7N2+ 1 71.0604 -0.18
  75.0553 C2H7N2O+ 1 75.0553 -0.08
  82.04 C3H4N3+ 1 82.04 -0.2
  83.024 C3H3N2O+ 1 83.024 0.19
  85.076 C4H9N2+ 1 85.076 0.25
  86.0349 C2H4N3O+ 1 86.0349 0.05
  94.0652 C6H8N+ 1 94.0651 0.84
  96.0556 C4H6N3+ 2 96.0556 0.21
  97.0397 C4H5N2O+ 2 97.0396 0.44
  99.0665 C3H7N4+ 2 99.0665 0
  100.0505 C3H6N3O+ 1 100.0505 0.01
  103.0866 C4H11N2O+ 2 103.0866 0.45
  110.0461 C3H4N5+ 2 110.0461 -0.19
  110.0713 C5H8N3+ 2 110.0713 -0.17
  112.0505 C4H6N3O+ 1 112.0505 -0.02
  113.0822 C4H9N4+ 2 113.0822 0.23
  114.0662 C4H8N3O+ 1 114.0662 0.25
  119.0605 C7H7N2+ 1 119.0604 0.81
  125.0458 C4H5N4O+ 1 125.0458 0.04
  127.098 C5H11N4+ 2 127.0978 1.05
  128.0819 C5H10N3O+ 1 128.0818 0.1
  138.0775 C5H8N5+ 2 138.0774 0.37
  138.1026 C7H12N3+ 2 138.1026 0.22
  139.0615 C5H7N4O+ 1 139.0614 0.21
  142.0724 C4H8N5O+ 1 142.0723 0.49
  153.077 C6H9N4O+ 1 153.0771 -0.46
  155.0804 C5H9N5O+ 1 155.0802 1.28
  168.088 C6H10N5O+ 1 168.088 -0.13
  170.1036 C6H12N5O+ 1 170.1036 -0.1
  180.1243 C8H14N5+ 1 180.1244 -0.33
  184.1193 C7H14N5O+ 1 184.1193 0.21
  210.1353 C9H16N5O+ 1 210.1349 1.69
  212.1506 C9H18N5O+ 1 212.1506 -0.07
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.0021 27710.4 2
  53.9976 11181.8 1
  57.0447 1167326 112
  58.0287 129107.6 12
  68.0243 958767.3 92
  69.0083 1108890.8 106
  71.0604 1298832 125
  75.0553 2053533.4 198
  82.04 129516.9 12
  83.024 212510.1 20
  85.076 1546292.1 149
  86.0349 1749513.4 168
  94.0652 24932.6 2
  96.0556 2951564.5 284
  97.0397 1637933.2 157
  99.0665 152902.9 14
  100.0505 4472968 431
  103.0866 23668.6 2
  110.0461 38973.4 3
  110.0713 100844.8 9
  112.0505 18962.8 1
  113.0822 95142.9 9
  114.0662 2849189.8 274
  119.0605 20810.8 2
  125.0458 20090.8 1
  127.098 87021.1 8
  128.0819 1485842.8 143
  138.0775 335550.1 32
  138.1026 239025 23
  139.0615 18352 1
  142.0724 2619938.8 252
  153.077 65442.3 6
  155.0804 12291 1
  168.088 112019.6 10
  170.1036 10356990 999
  180.1243 24964 2
  184.1193 51253.6 4
  210.1353 10970.1 1
  212.1506 960347.5 92
//