ACCESSION: MSBNK-LCSB-LU046406
RECORD_TITLE: Atraton; LC-ESI-QFT; MS2; CE: 90; 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 7050
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7048
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 30361465.25
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$SPLASH: splash10-0ldi-9200000000-e22d97b8bb09c7b92737
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.16
  53.9974 C2NO+ 1 53.9974 -0.56
  57.0447 C2H5N2+ 1 57.0447 -0.17
  58.0287 C2H4NO+ 1 58.0287 -0.1
  68.0243 C2H2N3+ 1 68.0243 -0.62
  69.0083 C2HN2O+ 1 69.0083 -0.68
  71.0603 C3H7N2+ 1 71.0604 -0.61
  74.0963 C4H12N+ 1 74.0964 -2.16
  75.0553 C2H7N2O+ 1 75.0553 -0.38
  82.04 C3H4N3+ 1 82.04 -0.11
  83.024 C3H3N2O+ 1 83.024 -0.45
  85.0509 C2H5N4+ 1 85.0509 0.14
  85.076 C4H9N2+ 1 85.076 -0.2
  86.0349 C2H4N3O+ 1 86.0349 -0.3
  92.0493 C6H6N+ 1 92.0495 -1.92
  96.0556 C4H6N3+ 2 96.0556 -0.19
  97.0397 C4H5N2O+ 2 97.0396 0.13
  99.0665 C3H7N4+ 2 99.0665 -0.31
  100.0505 C3H6N3O+ 1 100.0505 -0.37
  110.0461 C3H4N5+ 2 110.0461 -0.12
  110.0712 C5H8N3+ 2 110.0713 -0.52
  111.03 C3H3N4O+ 1 111.0301 -1.41
  112.0505 C4H6N3O+ 1 112.0505 -0.36
  113.0821 C4H9N4+ 2 113.0822 -0.71
  114.0662 C4H8N3O+ 1 114.0662 -0.15
  119.0603 C7H7N2+ 1 119.0604 -0.28
  125.0458 C4H5N4O+ 1 125.0458 0.04
  126.0537 C4H6N4O+ 1 126.0536 0.73
  127.0976 C5H11N4+ 2 127.0978 -1.71
  128.0818 C5H10N3O+ 1 128.0818 -0.26
  138.0774 C5H8N5+ 2 138.0774 -0.07
  142.0723 C4H8N5O+ 1 142.0723 0.06
  153.077 C6H9N4O+ 1 153.0771 -0.86
  168.0878 C6H10N5O+ 1 168.088 -1.4
  170.1036 C6H12N5O+ 1 170.1036 -0.45
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0022 38371.8 9
  53.9974 8811.1 2
  57.0447 2969922.5 738
  58.0287 995780 247
  68.0243 4019070.2 999
  69.0083 3127453.8 777
  71.0603 1197202.6 297
  74.0963 8520.8 2
  75.0553 1769336.6 439
  82.04 243569.4 60
  83.024 465394.5 115
  85.0509 89485.2 22
  85.076 514901.5 127
  86.0349 1430077.2 355
  92.0493 6230.6 1
  96.0556 1344840.2 334
  97.0397 777899.8 193
  99.0665 129089.1 32
  100.0505 3915655.2 973
  110.0461 81320.3 20
  110.0712 18845.2 4
  111.03 8571.8 2
  112.0505 12368.6 3
  113.0821 19278 4
  114.0662 570178.5 141
  119.0603 6570.3 1
  125.0458 29165.9 7
  126.0537 12014.2 2
  127.0976 12066.4 2
  128.0818 379934.2 94
  138.0774 64879.1 16
  142.0723 500247.4 124
  153.077 13072.1 3
  168.0878 16387.3 4
  170.1036 332037.7 82
//