ACCESSION: MSBNK-LCSB-LU084953
RECORD_TITLE: Aziprotryne; LC-ESI-QFT; MS2; CE: 45; 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 849
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 4764
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4762
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Aziprotryne
CH$NAME: 4-azido-6-methylsulfanyl-N-propan-2-yl-1,3,5-triazin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₁N₇S
CH$EXACT_MASS: 225.0797
CH$SMILES: CSC1=NC(NC(C)C)=NC(N=[N+]=[N-])=N1
CH$IUPAC: InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)
CH$LINK: CAS 4658-28-0
CH$LINK: CHEBI 82221
CH$LINK: KEGG C19099
CH$LINK: PUBCHEM CID:3032472
CH$LINK: INCHIKEY AFIIBUOYKYSPKB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2297441

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.621 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 193.0869
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0724
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 758708.03125
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$SPLASH: splash10-014i-9200000000-ab5f8367004d6c86710f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9756 CNS- 1 57.9757 -0.77
  66.0098 C2N3- 1 66.0098 0.07
  80.0129 C2N4- 1 80.0128 0.69
  83.0615 C4H7N2- 1 83.0615 0.02
  87.0022 C2H3N2S- 1 87.0022 -0.55
  96.0567 C4H6N3- 1 96.0567 -0.56
  134.0473 C5H4N5- 1 134.0472 0.5
  138.996 C3HN5S- 1 138.9958 1.25
  151.0738 C5H7N6- 1 151.0738 0.48
  153.0116 C4H3N5S- 1 153.0115 0.88
  154.032 C5H6N4S- 1 154.0319 0.78
  169.0553 C6H9N4S- 1 169.0553 -0.52
  181.0423 C6H7N5S- 1 181.0428 -2.81
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.9756 12266.1 139
  66.0098 87666 999
  80.0129 10489.1 119
  83.0615 15806.7 180
  87.0022 1803.4 20
  96.0567 3087.4 35
  134.0473 7479.7 85
  138.996 3250.9 37
  151.0738 4943 56
  153.0116 11338.5 129
  154.032 2977.9 33
  169.0553 4640.2 52
  181.0423 2660.9 30
//