ACCESSION: MSBNK-LCSB-LU005505
RECORD_TITLE: Cybutryne; LC-ESI-QFT; MS2; CE: 75; 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 8811
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8810
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 60228455
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$SPLASH: splash10-0a5c-9300000000-c3f39fc5455d601d7844
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 1.38
  55.0291 C2H3N2+ 1 55.0291 0.4
  56.0495 C3H6N+ 1 56.0495 0.25
  57.0699 C4H9+ 1 57.0699 0.31
  58.0651 C3H8N+ 1 58.0651 0.21
  58.995 C2H3S+ 1 58.995 -0.79
  61.0106 C2H5S+ 1 61.0106 -0.41
  66.0338 C4H4N+ 1 66.0338 0.28
  67.0289 C3H3N2+ 1 67.0291 -2.75
  67.0415 C4H5N+ 1 67.0417 -1.77
  68.0243 C2H2N3+ 1 68.0243 -0.87
  70.0399 C2H4N3+ 1 70.04 -1.14
  71.9901 C2H2NS+ 1 71.9902 -1.8
  74.0058 C2H4NS+ 1 74.0059 -1.29
  76.0088 CH4N2S+ 1 76.009 -1.65
  81.0447 C4H5N2+ 1 81.0447 -0.16
  82.0398 C3H4N3+ 1 82.04 -1.64
  83.0603 C4H7N2+ 1 83.0604 -0.68
  84.9856 C2HN2S+ 1 84.9855 0.96
  85.0105 C4H5S+ 1 85.0106 -1.35
  85.0509 C2H5N4+ 1 85.0509 -0.13
  87.0263 C4H7S+ 1 87.0263 0.01
  89.042 C4H9S+ 1 89.0419 0.5
  91.0324 C2H7N2S+ 1 91.0324 -0.15
  97.0508 C3H5N4+ 1 97.0509 -0.33
  98.0713 C4H8N3+ 1 98.0713 0.13
  99.0012 C3H3N2S+ 1 99.0011 0.43
  103.0325 C3H7N2S+ 1 103.0324 0.33
  108.0556 C5H6N3+ 1 108.0556 -0.47
  109.0508 C4H5N4+ 1 109.0509 -0.68
  110.0461 C3H4N5+ 1 110.0461 -0.05
  111.054 C3H5N5+ 1 111.0539 0.19
  114.012 C3H4N3S+ 1 114.012 -0.02
  114.0372 C5H8NS+ 1 114.0372 -0.07
  116.0277 C3H6N3S+ 1 116.0277 -0.28
  123.0665 C5H7N4+ 1 123.0665 -0.45
  125.0822 C5H9N4+ 1 125.0822 -0.14
  126.0119 C4H4N3S+ 1 126.012 -0.75
  127.0073 C3H3N4S+ 1 127.0073 -0.34
  131.0638 C5H11N2S+ 1 131.0637 0.17
  141.0228 C4H5N4S+ 1 141.0229 -0.82
  142.043 C5H8N3S+ 1 142.0433 -2.32
  143.0384 C4H7N4S+ 1 143.0386 -1.3
  150.0774 C6H8N5+ 1 150.0774 -0.26
  152.0932 C6H10N5+ 1 152.0931 0.89
  156.0339 C4H6N5S+ 1 156.0338 0.37
  156.0589 C6H10N3S+ 1 156.059 -0.64
  158.0493 C4H8N5S+ 1 158.0495 -1.03
  168.0337 C5H6N5S+ 1 168.0338 -0.7
  170.0495 C5H8N5S+ 1 170.0495 -0.04
  171.0698 C6H11N4S+ 1 171.0699 -0.58
  181.0545 C7H9N4S+ 1 181.0542 1.18
  182.0491 C6H8N5S+ 1 182.0495 -2.14
  183.0574 C6H9N5S+ 1 183.0573 0.72
  198.0808 C7H12N5S+ 1 198.0808 -0.11
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  54.0339 67445 7
  55.0291 281860.8 30
  56.0495 4686115.5 501
  57.0699 638440.7 68
  58.0651 929227.5 99
  58.995 36069.1 3
  61.0106 30687.9 3
  66.0338 51557.5 5
  67.0289 17492 1
  67.0415 29729 3
  68.0243 3224276 344
  70.0399 265500 28
  71.9901 22468 2
  74.0058 3926751.8 419
  76.0088 23962.8 2
  81.0447 1115899.5 119
  82.0398 18607.4 1
  83.0603 9340611 999
  84.9856 16081.2 1
  85.0105 33874.6 3
  85.0509 224270.5 23
  87.0263 808594 86
  89.042 85592.1 9
  91.0324 6386873 683
  97.0508 21311.7 2
  98.0713 74542.1 7
  99.0012 64301 6
  103.0325 30907.2 3
  108.0556 5907254 631
  109.0508 19832.7 2
  110.0461 76891.7 8
  111.054 11468 1
  114.012 115237 12
  114.0372 585265.5 62
  116.0277 1717269.2 183
  123.0665 75207.7 8
  125.0822 1041019.5 111
  126.0119 15561.8 1
  127.0073 74214.8 7
  131.0638 13546.1 1
  141.0228 28182.4 3
  142.043 12731.9 1
  143.0384 23829.9 2
  150.0774 648251.7 69
  152.0932 52414.2 5
  156.0339 155198.9 16
  156.0589 1119281.4 119
  158.0493 98732.4 10
  168.0337 129728.9 13
  170.0495 274833.9 29
  171.0698 95583.2 10
  181.0545 16784.7 1
  182.0491 42656.6 4
  183.0574 28984.9 3
  198.0808 1546663.8 165
//