ACCESSION: MSBNK-LCSB-LU046403
RECORD_TITLE: Atraton; LC-ESI-QFT; MS2; CE: 45; 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 7122
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7120
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 42565367.375
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$SPLASH: splash10-00di-1930000000-f8a99ec9d1ff104cf3b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.7
  58.0288 C2H4NO+ 1 58.0287 0.42
  68.0242 C2H2N3+ 1 68.0243 -1.63
  69.0083 C2HN2O+ 1 69.0083 -0.9
  71.0603 C3H7N2+ 1 71.0604 -1.26
  75.0552 C2H7N2O+ 1 75.0553 -0.69
  82.0399 C3H4N3+ 1 82.04 -0.67
  83.0239 C3H3N2O+ 1 83.024 -0.91
  85.076 C4H9N2+ 1 85.076 -0.47
  86.0348 C2H4N3O+ 1 86.0349 -0.74
  96.0556 C4H6N3+ 2 96.0556 -0.74
  97.0396 C4H5N2O+ 2 97.0396 -0.35
  99.0666 C3H7N4+ 2 99.0665 0.61
  100.0505 C3H6N3O+ 1 100.0505 -0.76
  110.0713 C5H8N3+ 2 110.0713 0.32
  113.0821 C4H9N4+ 2 113.0822 -0.24
  114.0661 C4H8N3O+ 1 114.0662 -0.35
  127.0978 C5H11N4+ 2 127.0978 -0.21
  128.0818 C5H10N3O+ 1 128.0818 -0.62
  138.0773 C5H8N5+ 2 138.0774 -0.62
  138.1025 C7H12N3+ 2 138.1026 -0.33
  142.0723 C4H8N5O+ 1 142.0723 -0.15
  142.0973 C6H12N3O+ 1 142.0975 -1.26
  153.0771 C6H9N4O+ 1 153.0771 0.24
  168.0878 C6H10N5O+ 1 168.088 -1.13
  170.1035 C6H12N5O+ 1 170.1036 -0.72
  180.1243 C8H14N5+ 1 180.1244 -0.5
  184.1193 C7H14N5O+ 1 184.1193 0.21
  212.1505 C9H18N5O+ 1 212.1506 -0.64
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0447 236319.9 12
  58.0288 22820.8 1
  68.0242 136495 7
  69.0083 133734.5 7
  71.0603 329447 17
  75.0552 579685.9 30
  82.0399 28044.5 1
  83.0239 42499.8 2
  85.076 609186.3 32
  86.0348 552228.9 29
  96.0556 1425122.8 75
  97.0396 464465.8 24
  99.0666 35489.2 1
  100.0505 1636970.9 87
  110.0713 47721.4 2
  113.0821 75268.7 4
  114.0661 1554291.5 82
  127.0978 47522.4 2
  128.0818 680667.6 36
  138.0773 141851.3 7
  138.1025 567019.5 30
  142.0723 1331053.8 70
  142.0973 136635.5 7
  153.0771 23834.3 1
  168.0878 46679.9 2
  170.1035 18757348 999
  180.1243 40694.9 2
  184.1193 78598 4
  212.1505 8795586 468
//