ACCESSION: MSBNK-LCSB-LU005506
RECORD_TITLE: Cybutryne; 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 55
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8806
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8802
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Cybutryne
CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₉N₅S
CH$EXACT_MASS: 253.1361
CH$SMILES: CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1
CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
CH$LINK: CAS 28159-98-0
CH$LINK: CHEBI 5962
CH$LINK: KEGG C10927
CH$LINK: PUBCHEM CID:91590
CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82701

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

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 55356300.84375
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$SPLASH: splash10-0aw9-9100000000-2552a02e4490b9547ea5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 0.81
  55.0291 C2H3N2+ 1 55.0291 0.61
  56.0495 C3H6N+ 1 56.0495 0.32
  57.0448 C2H5N2+ 1 57.0447 0.61
  57.0699 C4H9+ 1 57.0699 0.18
  58.0651 C3H8N+ 1 58.0651 -0.06
  58.995 C2H3S+ 1 58.995 -0.66
  61.0106 C2H5S+ 1 61.0106 -0.1
  66.0338 C4H4N+ 1 66.0338 -0.19
  67.0291 C3H3N2+ 1 67.0291 1
  67.0416 C4H5N+ 1 67.0417 -1.09
  68.0243 C2H2N3+ 1 68.0243 -0.87
  70.0399 C2H4N3+ 1 70.04 -1.14
  71.9902 C2H2NS+ 1 71.9902 -0.53
  74.0058 C2H4NS+ 1 74.0059 -1.29
  76.0088 CH4N2S+ 1 76.009 -1.75
  81.0447 C4H5N2+ 1 81.0447 -0.25
  82.0399 C3H4N3+ 1 82.04 -0.9
  83.0603 C4H7N2+ 1 83.0604 -0.59
  84.9855 C2HN2S+ 1 84.9855 -0.39
  85.0105 C4H5S+ 1 85.0106 -1.17
  85.0509 C2H5N4+ 1 85.0509 -0.22
  87.0263 C4H7S+ 1 87.0263 -0.16
  89.0166 C2H5N2S+ 1 89.0168 -2.09
  89.0419 C4H9S+ 1 89.0419 -0.53
  91.0324 C2H7N2S+ 1 91.0324 -0.06
  98.0712 C4H8N3+ 1 98.0713 -0.96
  99.0012 C3H3N2S+ 1 99.0011 0.51
  103.0325 C3H7N2S+ 1 103.0324 0.92
  108.0556 C5H6N3+ 1 108.0556 -0.4
  109.0509 C4H5N4+ 1 109.0509 0.44
  110.0461 C3H4N5+ 1 110.0461 0.08
  112.0868 C5H10N3+ 1 112.0869 -0.7
  114.012 C3H4N3S+ 1 114.012 0.04
  114.0372 C5H8NS+ 1 114.0372 -0.21
  116.0277 C3H6N3S+ 1 116.0277 -0.22
  123.0664 C5H7N4+ 1 123.0665 -1.32
  125.0822 C5H9N4+ 1 125.0822 -0.02
  126.0119 C4H4N3S+ 1 126.012 -0.75
  127.0074 C3H3N4S+ 1 127.0073 1.04
  141.023 C4H5N4S+ 1 141.0229 0.69
  150.0774 C6H8N5+ 1 150.0774 -0.47
  156.0337 C4H6N5S+ 1 156.0338 -0.6
  156.059 C6H10N3S+ 1 156.059 -0.15
  158.0495 C4H8N5S+ 1 158.0495 -0.07
  168.0337 C5H6N5S+ 1 168.0338 -0.79
  170.0494 C5H8N5S+ 1 170.0495 -0.67
  171.0702 C6H11N4S+ 1 171.0699 1.65
  182.0495 C6H8N5S+ 1 182.0495 0.2
  198.0809 C7H12N5S+ 1 198.0808 0.74
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  54.0339 118312.7 19
  55.0291 546310.8 91
  56.0495 5710929 960
  57.0448 29546.8 4
  57.0699 488131.7 82
  58.0651 760115.3 127
  58.995 26467.6 4
  61.0106 62376.4 10
  66.0338 103712.3 17
  67.0291 14429.5 2
  67.0416 40706.4 6
  68.0243 5941138 999
  70.0399 204773.9 34
  71.9902 15734.1 2
  74.0058 5634705.5 947
  76.0088 34772.4 5
  81.0447 1271719 213
  82.0399 9006 1
  83.0603 5231247.5 879
  84.9855 38824.5 6
  85.0105 38544.6 6
  85.0509 248158.2 41
  87.0263 386494.1 64
  89.0166 14488.9 2
  89.0419 38342.2 6
  91.0324 2820370.2 474
  98.0712 25476.4 4
  99.0012 84301.2 14
  103.0325 14301 2
  108.0556 3539526.8 595
  109.0509 73512.8 12
  110.0461 68598.8 11
  112.0868 11372.5 1
  114.012 47976.1 8
  114.0372 278629.7 46
  116.0277 919690.3 154
  123.0664 52908.3 8
  125.0822 277532.4 46
  126.0119 35529 5
  127.0074 49860.4 8
  141.023 15226 2
  150.0774 145195.9 24
  156.0337 32456.6 5
  156.059 249337.5 41
  158.0495 49620.6 8
  168.0337 96677.8 16
  170.0494 74289.2 12
  171.0702 10713.5 1
  182.0495 41414.5 6
  198.0809 132976.1 22
//