ACCESSION: MSBNK-LCSB-LU084902
RECORD_TITLE: Aziprotryne; 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 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 9192
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9190
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 11934666.59375
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$SPLASH: splash10-0a4i-4900000000-850ecbf5efef73436d03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0291 C2H3N2+ 1 55.0291 0.49
  56.0495 C3H6N+ 1 56.0495 0.46
  58.0651 C3H8N+ 1 58.0651 0.32
  61.0106 C2H5S+ 1 61.0106 -0.27
  62.0059 CH4NS+ 1 62.0059 0.26
  68.0243 C2H2N3+ 1 68.0243 -0.17
  71.0603 C3H7N2+ 1 71.0604 -0.92
  74.0058 C2H4NS+ 1 74.0059 -0.72
  82.0401 C3H4N3+ 1 82.04 2.04
  83.0604 C4H7N2+ 1 83.0604 0.09
  84.0557 C3H6N3+ 1 84.0556 0.33
  85.0761 C4H9N2+ 1 85.076 0.41
  89.0168 C2H5N2S+ 1 89.0168 0.2
  91.0325 C2H7N2S+ 1 91.0324 0.73
  93.0196 C3HN4+ 1 93.0196 0.23
  96.0557 C4H6N3+ 1 96.0556 0.52
  99.0012 C3H3N2S+ 1 99.0011 0.19
  103.0325 C3H7N2S+ 1 103.0324 0.34
  108.0305 C3H2N5+ 1 108.0305 0.04
  108.0556 C5H6N3+ 1 108.0556 -0.01
  110.0462 C3H4N5+ 1 110.0461 0.54
  110.0713 C5H8N3+ 1 110.0713 0.62
  112.087 C5H10N3+ 1 112.0869 1.03
  114.0121 C3H4N3S+ 1 114.012 0.48
  116.0278 C3H6N3S+ 1 116.0277 0.69
  125.0822 C5H9N4+ 1 125.0822 0.57
  126.0665 C3H6N6+ 2 126.0648 13.29
  131.0639 C5H11N2S+ 1 131.0637 1.08
  136.0618 C5H6N5+ 1 136.0618 0.54
  139.007 C4H3N4S+ 1 139.0073 -2.06
  141.0104 C3H3N5S+ 1 141.0104 -0.02
  141.023 C4H5N4S+ 1 141.0229 0.28
  147.9965 C6H2N3S+ 1 147.9964 0.38
  150.0775 C6H8N5+ 1 150.0774 0.66
  152.0931 C6H10N5+ 1 152.0931 0.39
  155.0386 C5H7N4S+ 1 155.0386 -0.17
  156.0339 C4H6N5S+ 1 156.0338 0.16
  158.0496 C4H8N5S+ 1 158.0495 0.78
  166.0075 C4H2N6S+ 1 166.0056 11.29
  168.0339 C5H6N5S+ 1 168.0338 0.37
  170.0499 C5H8N5S+ 1 170.0495 2.47
  171.0697 C6H11N4S+ 1 171.0699 -0.84
  180.0234 C5H4N6S+ 1 180.0213 12.04
  182.0496 C6H8N5S+ 1 182.0495 0.71
  183.0575 C6H9N5S+ 1 183.0573 0.82
  198.0809 C7H12N5S+ 1 198.0808 0.68
  226.0871 C7H12N7S+ 1 226.0869 0.48
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  55.0291 12059.2 6
  56.0495 38841.8 22
  58.0651 604195.6 342
  61.0106 4827.1 2
  62.0059 6544.4 3
  68.0243 283279.4 160
  71.0603 9035.9 5
  74.0058 76549.9 43
  82.0401 2461 1
  83.0604 557241 316
  84.0557 3866 2
  85.0761 32936.6 18
  89.0168 305055.5 173
  91.0325 34589.1 19
  93.0196 2400.3 1
  96.0557 9486.2 5
  99.0012 130568.6 74
  103.0325 12265.5 6
  108.0305 9515.9 5
  108.0556 41015 23
  110.0462 51712.2 29
  110.0713 31186.7 17
  112.087 14420.8 8
  114.0121 283828.2 161
  116.0278 57042.5 32
  125.0822 906368.3 514
  126.0665 3268.2 1
  131.0639 3908.8 2
  136.0618 9414.2 5
  139.007 2184 1
  141.0104 28502.2 16
  141.023 129923.3 73
  147.9965 2936.8 1
  150.0775 171513.8 97
  152.0931 89971 51
  155.0386 3733.3 2
  156.0339 1760337.4 999
  158.0496 7765.8 4
  166.0075 37860.3 21
  168.0339 43282.7 24
  170.0499 3337.9 1
  171.0697 20007 11
  180.0234 7677.9 4
  182.0496 5734.5 3
  183.0575 49949.9 28
  198.0809 322087.2 182
  226.0871 203440.3 115
//