ACCESSION: MSBNK-LCSB-LU005504
RECORD_TITLE: Cybutryne; LC-ESI-QFT; MS2; CE: 60; 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_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8852
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8850
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.010 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 58222838.125
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$SPLASH: splash10-0535-7900000000-c4cb55fec23c571393a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.04
  55.0291 C2H3N2+ 1 55.0291 -0.25
  56.0495 C3H6N+ 1 56.0495 -0.2
  57.0447 C2H5N2+ 1 57.0447 -0.79
  57.0699 C4H9+ 1 57.0699 -0.42
  58.0651 C3H8N+ 1 58.0651 -0.4
  61.0105 C2H5S+ 1 61.0106 -1.78
  66.0338 C4H4N+ 1 66.0338 0.07
  67.0415 C4H5N+ 1 67.0417 -1.69
  68.0243 C2H2N3+ 1 68.0243 -1.07
  70.0399 C2H4N3+ 1 70.04 -1.22
  74.0058 C2H4NS+ 1 74.0059 -1.25
  81.0447 C4H5N2+ 1 81.0447 -0.25
  83.0603 C4H7N2+ 1 83.0604 -0.81
  85.0508 C2H5N4+ 1 85.0509 -0.49
  87.0263 C4H7S+ 1 87.0263 -0.31
  89.042 C4H9S+ 1 89.0419 0.07
  91.0324 C2H7N2S+ 1 91.0324 -0.5
  97.0507 C3H5N4+ 1 97.0509 -1.61
  98.0713 C4H8N3+ 1 98.0713 -0.11
  99.0009 C3H3N2S+ 1 99.0011 -2.04
  103.0324 C3H7N2S+ 1 103.0324 -0.78
  108.0555 C5H6N3+ 1 108.0556 -0.74
  110.0459 C3H4N5+ 1 110.0461 -2.04
  112.0869 C5H10N3+ 1 112.0869 -0.47
  114.012 C3H4N3S+ 1 114.012 -0.32
  114.0372 C5H8NS+ 1 114.0372 -0.31
  116.0276 C3H6N3S+ 1 116.0277 -0.56
  123.0664 C5H7N4+ 1 123.0665 -0.76
  125.0821 C5H9N4+ 1 125.0822 -0.44
  127.0071 C3H3N4S+ 1 127.0073 -1.53
  131.0636 C5H11N2S+ 1 131.0637 -1.26
  141.0227 C4H5N4S+ 1 141.0229 -1.66
  142.0431 C5H8N3S+ 1 142.0433 -1.86
  143.0385 C4H7N4S+ 1 143.0386 -0.31
  150.0774 C6H8N5+ 1 150.0774 -0.44
  151.0849 C6H9N5+ 1 151.0852 -2.13
  152.0931 C6H10N5+ 1 152.0931 0.02
  156.0338 C4H6N5S+ 1 156.0338 0
  156.0589 C6H10N3S+ 1 156.059 -0.91
  157.0414 C4H7N5S+ 1 157.0417 -1.43
  158.0494 C4H8N5S+ 1 158.0495 -0.43
  168.0334 C5H6N5S+ 1 168.0338 -2.68
  170.0494 C5H8N5S+ 1 170.0495 -0.64
  171.0698 C6H11N4S+ 1 171.0699 -0.63
  181.0539 C7H9N4S+ 1 181.0542 -1.69
  182.049 C6H8N5S+ 1 182.0495 -2.65
  183.0573 C6H9N5S+ 1 183.0573 0.13
  198.0807 C7H12N5S+ 1 198.0808 -0.49
  254.1436 C11H20N5S+ 1 254.1434 0.83
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  54.0338 30958 2
  55.0291 64997.4 5
  56.0495 2066086.9 165
  57.0447 33071.1 2
  57.0699 586870.6 46
  58.0651 754219.7 60
  61.0105 42852.5 3
  66.0338 16887.1 1
  67.0415 22346.7 1
  68.0243 925946.9 73
  70.0399 207630.8 16
  74.0058 1605988.9 128
  81.0447 478565.9 38
  83.0603 8932602 713
  85.0508 97575.4 7
  87.0263 714935.7 57
  89.042 123288.1 9
  91.0324 9027966 721
  97.0507 27414.7 2
  98.0713 96396.1 7
  99.0009 33643.1 2
  103.0324 21809.5 1
  108.0555 5407309.5 431
  110.0459 64694.8 5
  112.0869 13974.9 1
  114.012 220583.5 17
  114.0372 813243.8 64
  116.0276 2069154.5 165
  123.0664 95283.3 7
  125.0821 2339459.5 186
  127.0071 62649.4 5
  131.0636 103963.5 8
  141.0227 35558.9 2
  142.0431 27562 2
  143.0385 87704.1 7
  150.0774 1403093.9 112
  151.0849 27845.2 2
  152.0931 140578.3 11
  156.0338 584802 46
  156.0589 2246814.8 179
  157.0414 17751.9 1
  158.0494 165106.3 13
  168.0334 70383.9 5
  170.0494 569057.1 45
  171.0698 310691.2 24
  181.0539 31628.7 2
  182.049 42279.9 3
  183.0573 57253.9 4
  198.0807 12505802 999
  254.1436 22814.9 1
//