ACCESSION: MSBNK-LCSB-LU046405
RECORD_TITLE: Atraton; LC-ESI-QFT; MS2; CE: 75; 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 7095
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7094
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 45361769.375
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$SPLASH: splash10-0uxr-9500000000-c39ada829cf9bc0aa42d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.39
  57.0448 C2H5N2+ 1 57.0447 0.5
  58.0288 C2H4NO+ 1 58.0287 0.49
  68.0243 C2H2N3+ 1 68.0243 -0.06
  69.0083 C2HN2O+ 1 69.0083 -0.13
  71.0604 C3H7N2+ 1 71.0604 -0.08
  74.0965 C4H12N+ 1 74.0964 0.72
  75.0553 C2H7N2O+ 1 75.0553 0.13
  82.04 C3H4N3+ 1 82.04 0.17
  83.024 C3H3N2O+ 1 83.024 0.19
  85.0509 C2H5N4+ 1 85.0509 0.68
  85.0761 C4H9N2+ 1 85.076 0.52
  86.0349 C2H4N3O+ 1 86.0349 0.32
  89.071 C3H9N2O+ 1 89.0709 0.85
  92.0493 C6H6N+ 1 92.0495 -2
  96.0557 C4H6N3+ 2 96.0556 0.37
  97.0397 C4H5N2O+ 2 97.0396 0.68
  99.0666 C3H7N4+ 2 99.0665 0.54
  100.0506 C3H6N3O+ 1 100.0505 0.24
  103.0867 C4H11N2O+ 2 103.0866 1.49
  110.0462 C3H4N5+ 2 110.0461 0.64
  110.0713 C5H8N3+ 2 110.0713 0.11
  111.0304 C3H3N4O+ 1 111.0301 2.72
  112.0507 C4H6N3O+ 1 112.0505 1.41
  113.0821 C4H9N4+ 2 113.0822 -0.78
  114.0662 C4H8N3O+ 1 114.0662 0.52
  119.0604 C7H7N2+ 1 119.0604 0.49
  125.0458 C4H5N4O+ 1 125.0458 0.16
  126.0535 C4H6N4O+ 1 126.0536 -1.08
  127.098 C5H11N4+ 2 127.0978 1.23
  128.0819 C5H10N3O+ 1 128.0818 0.45
  138.0775 C5H8N5+ 2 138.0774 0.59
  138.1026 C7H12N3+ 2 138.1026 0
  139.0614 C5H7N4O+ 1 139.0614 -0.34
  142.0724 C4H8N5O+ 1 142.0723 0.71
  153.0771 C6H9N4O+ 1 153.0771 0.33
  168.0879 C6H10N5O+ 1 168.088 -0.22
  170.1037 C6H12N5O+ 1 170.1036 0.35
  184.1192 C7H14N5O+ 1 184.1193 -0.54
  212.1509 C9H18N5O+ 1 212.1506 1.44
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0023 40342.1 7
  57.0448 2529860.2 460
  58.0288 558459.1 101
  68.0243 2681919 488
  69.0083 2616218 476
  71.0604 1568384.2 285
  74.0965 8871.7 1
  75.0553 2617209.8 476
  82.04 269955 49
  83.024 447041.3 81
  85.0509 108339.7 19
  85.0761 1179331.5 214
  86.0349 2076707.6 378
  89.071 13140.5 2
  92.0493 11318.5 2
  96.0557 2721323.2 495
  97.0397 1604727.8 292
  99.0666 199371 36
  100.0506 5486437.5 999
  103.0867 13250.1 2
  110.0462 116694.7 21
  110.0713 65154.2 11
  111.0304 10500.1 1
  112.0507 18522.3 3
  113.0821 64691.7 11
  114.0662 1802377.4 328
  119.0604 17026.7 3
  125.0458 42009.9 7
  126.0535 9207.1 1
  127.098 53266.3 9
  128.0819 1121446.5 204
  138.0775 229054.3 41
  138.1026 26649.6 4
  139.0614 8836.7 1
  142.0724 1666308.4 303
  153.0771 50929.1 9
  168.0879 75544.8 13
  170.1037 2391961.5 435
  184.1192 10655.4 1
  212.1509 50619.8 9
//