ACCESSION: MSBNK-LCSB-LU106305
RECORD_TITLE: 6-Phenyl-1,3,5-triazine-2,4-diamine; 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 1063
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5533
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5532
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 10.585 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 22105096.26563
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$SPLASH: splash10-0udi-3900000000-1a6b46e59517c1b02801
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.05
  68.0243 C2H2N3+ 1 68.0243 -0.61
  77.0385 C6H5+ 1 77.0386 -1.4
  85.0509 C2H5N4+ 1 85.0509 -0.1
  91.0542 C7H7+ 1 91.0542 -0.2
  95.0492 C4H5N3+ 1 95.0478 14.59
  104.0494 C7H6N+ 1 104.0495 -0.47
  105.0447 C6H5N2+ 1 105.0447 -0.4
  118.065 C8H8N+ 1 118.0651 -0.96
  121.076 C7H9N2+ 1 121.076 -0.13
  122.0599 C5H6N4+ 1 122.0587 10.14
  129.0448 C8H5N2+ 1 129.0447 0.88
  136.0758 C6H8N4+ 1 136.0743 10.43
  146.0712 C8H8N3+ 1 146.0713 -0.18
  188.0931 C9H10N5+ 1 188.0931 -0.01
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0386 26011.4 3
  68.0243 1365963.5 176
  77.0385 17570.6 2
  85.0509 2224851.8 287
  91.0542 35843.6 4
  95.0492 76604.8 9
  104.0494 7734822 999
  105.0447 28652.7 3
  118.065 11765.4 1
  121.076 263690.7 34
  122.0599 28931.7 3
  129.0448 30814.1 3
  136.0758 16146 2
  146.0712 545198.2 70
  188.0931 685712.4 88
//