ACCESSION: MSBNK-LCSB-LU084901
RECORD_TITLE: Aziprotryne; LC-ESI-QFT; MS2; CE: 15; 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_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9238
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9237
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.808 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 226.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7367004.71875
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$SPLASH: splash10-056r-2920000000-d6e13e7a665ecb9b4745
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0291 C2H3N2+ 1 55.0291 0.63
  56.0496 C3H6N+ 1 56.0495 1.69
  58.0652 C3H8N+ 1 58.0651 0.65
  68.0243 C2H2N3+ 1 68.0243 -0.51
  71.0604 C3H7N2+ 1 71.0604 0.69
  74.0059 C2H4NS+ 1 74.0059 -0.11
  83.0604 C4H7N2+ 1 83.0604 0.55
  85.0761 C4H9N2+ 1 85.076 1.22
  89.0168 C2H5N2S+ 1 89.0168 0.46
  91.0326 C2H7N2S+ 1 91.0324 1.32
  96.0555 C4H6N3+ 1 96.0556 -0.91
  99.0012 C3H3N2S+ 1 99.0011 0.34
  103.0325 C3H7N2S+ 1 103.0324 0.86
  108.0306 C3H2N5+ 1 108.0305 1.03
  108.0557 C5H6N3+ 1 108.0556 0.62
  110.0462 C3H4N5+ 1 110.0461 1.16
  110.0713 C5H8N3+ 1 110.0713 0.42
  112.087 C5H10N3+ 1 112.0869 1.1
  114.0122 C3H4N3S+ 1 114.012 1.09
  116.0277 C3H6N3S+ 1 116.0277 0.36
  125.0823 C5H9N4+ 1 125.0822 0.82
  126.0662 C3H6N6+ 1 126.0648 11.12
  131.0639 C5H11N2S+ 1 131.0637 0.84
  141.0103 C3H3N5S+ 1 141.0104 -0.56
  141.0231 C4H5N4S+ 1 141.0229 0.93
  150.0776 C6H8N5+ 1 150.0774 0.87
  152.0932 C6H10N5+ 1 152.0931 0.69
  155.0386 C5H7N4S+ 1 155.0386 -0.17
  156.0339 C4H6N5S+ 1 156.0338 0.36
  158.0495 C4H8N5S+ 1 158.0495 0.2
  166.0074 C4H2N6S+ 1 166.0056 10.74
  168.0339 C5H6N5S+ 1 168.0338 0.28
  170.05 C5H8N5S+ 1 170.0495 2.92
  171.0701 C6H11N4S+ 1 171.0699 1.21
  180.0235 C5H4N6S+ 1 180.0213 12.55
  183.0575 C6H9N5S+ 1 183.0573 0.9
  198.081 C7H12N5S+ 1 198.0808 0.99
  226.0871 C7H12N7S+ 1 226.0869 0.82
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0291 2899.8 4
  56.0496 8675.1 12
  58.0652 290854.8 411
  68.0243 75156.6 106
  71.0604 4443.4 6
  74.0059 22794.6 32
  83.0604 236072.6 333
  85.0761 17405.2 24
  89.0168 66030.7 93
  91.0326 26205.5 37
  96.0555 4105.3 5
  99.0012 25096.1 35
  103.0325 9293.6 13
  108.0306 1904.8 2
  108.0557 15316.3 21
  110.0462 14531 20
  110.0713 18210.6 25
  112.087 7610.2 10
  114.0122 70835.2 100
  116.0277 40714.9 57
  125.0823 687552 972
  126.0662 2649.2 3
  131.0639 2475.3 3
  141.0103 4057.5 5
  141.0231 67850.9 95
  150.0776 105508 149
  152.0932 84770.6 119
  155.0386 5316.3 7
  156.0339 706582 999
  158.0495 4835 6
  166.0074 31501.3 44
  168.0339 11396.4 16
  170.05 3417.3 4
  171.0701 17921.2 25
  180.0235 11442.2 16
  183.0575 25984.6 36
  198.081 463292.9 655
  226.0871 597912.6 845
//