ACCESSION: MSBNK-LCSB-LU046402
RECORD_TITLE: Atraton; LC-ESI-QFT; MS2; CE: 30; 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 7127
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7122
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 42193147.21875
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$SPLASH: splash10-03di-0290000000-b3174a06823e6cb0f166
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0603 C3H7N2+ 1 71.0604 -0.4
  75.0553 C2H7N2O+ 1 75.0553 -0.38
  85.076 C4H9N2+ 1 85.076 -0.74
  86.0348 C2H4N3O+ 1 86.0349 -0.57
  96.0555 C4H6N3+ 2 96.0556 -0.9
  100.0504 C3H6N3O+ 1 100.0505 -1.52
  114.0662 C4H8N3O+ 1 114.0662 -0.08
  128.0818 C5H10N3O+ 1 128.0818 -0.62
  138.1025 C7H12N3+ 2 138.1026 -0.44
  142.0723 C4H8N5O+ 1 142.0723 -0.15
  142.0975 C6H12N3O+ 1 142.0975 0.13
  170.1036 C6H12N5O+ 1 170.1036 -0.45
  184.1197 C7H14N5O+ 1 184.1193 2.36
  212.1504 C9H18N5O+ 1 212.1506 -0.71
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  71.0603 35575.9 1
  75.0553 29725.1 1
  85.076 48202.5 1
  86.0348 33014.3 1
  96.0555 128373.4 4
  100.0504 171402.9 6
  114.0662 163429.2 5
  128.0818 66862.4 2
  138.1025 236699.3 8
  142.0723 114847.6 4
  142.0975 37704.4 1
  170.1036 8346170.5 302
  184.1197 37075.3 1
  212.1504 27532058 999
//