ACCESSION: MSBNK-LCSB-LU106306
RECORD_TITLE: 6-Phenyl-1,3,5-triazine-2,4-diamine; 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 1063
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5539
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5538
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 6-Phenyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉N₅
CH$EXACT_MASS: 187.0858
CH$SMILES: NC1=NC(=NC(N)=N1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)
CH$LINK: CAS 91-76-9
CH$LINK: PUBCHEM CID:7064
CH$LINK: INCHIKEY GZVHEAJQGPRDLQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6797

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 10.584 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 188.0931
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26674487.34375
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$SPLASH: splash10-0udi-3900000000-164920aa0031184dd0b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.17
  68.0243 C2H2N3+ 1 68.0243 -0.37
  77.0385 C6H5+ 1 77.0386 -1.48
  85.0509 C2H5N4+ 1 85.0509 0.04
  95.0491 C4H5N3+ 1 95.0478 14.07
  104.0494 C7H6N+ 1 104.0495 -0.34
  105.0447 C6H5N2+ 1 105.0447 -0.42
  118.0653 C8H8N+ 1 118.0651 1.48
  121.0761 C7H9N2+ 1 121.076 0.43
  122.06 C5H6N4+ 1 122.0587 10.56
  129.0447 C8H5N2+ 1 129.0447 -0.32
  136.0758 C6H8N4+ 1 136.0743 10.42
  146.0712 C8H8N3+ 1 146.0713 -0.25
  188.0931 C9H10N5+ 1 188.0931 0.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0386 88838.8 11
  68.0243 1655344.1 219
  77.0385 45160.2 5
  85.0509 945476.2 125
  95.0491 338622 44
  104.0494 7528553 999
  105.0447 124803.9 16
  118.0653 8799.1 1
  121.0761 88878.5 11
  122.06 47582.3 6
  129.0447 45996.2 6
  136.0758 21505.7 2
  146.0712 180183.4 23
  188.0931 72065.5 9
//