ACCESSION: MSBNK-LCSB-LU005503
RECORD_TITLE: Cybutryne; LC-ESI-QFT; MS2; CE: 45; 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 8830
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8829
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 62986261
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$SPLASH: splash10-0002-1900000000-9b2eea4b71b1273b3ab3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.25
  57.0699 C4H9+ 1 57.0699 0.11
  58.0651 C3H8N+ 1 58.0651 -0.12
  68.0242 C2H2N3+ 1 68.0243 -1.2
  70.0399 C2H4N3+ 1 70.04 -1.47
  74.0057 C2H4NS+ 1 74.0059 -2.73
  81.0447 C4H5N2+ 1 81.0447 -0.07
  83.0603 C4H7N2+ 1 83.0604 -0.59
  87.0263 C4H7S+ 1 87.0263 -0.16
  89.0419 C4H9S+ 1 89.0419 -0.96
  91.0324 C2H7N2S+ 1 91.0324 -0.23
  108.0556 C5H6N3+ 1 108.0556 -0.47
  110.0461 C3H4N5+ 1 110.0461 -0.05
  114.0121 C3H4N3S+ 1 114.012 0.91
  114.0372 C5H8NS+ 1 114.0372 -0.07
  116.0277 C3H6N3S+ 1 116.0277 -0.28
  125.0822 C5H9N4+ 1 125.0822 -0.08
  131.0637 C5H11N2S+ 1 131.0637 -0.41
  143.0386 C4H7N4S+ 1 143.0386 -0.13
  150.0774 C6H8N5+ 1 150.0774 -0.36
  152.0933 C6H10N5+ 1 152.0931 1.3
  156.0338 C4H6N5S+ 1 156.0338 -0.11
  156.0589 C6H10N3S+ 1 156.059 -0.64
  158.0493 C4H8N5S+ 1 158.0495 -0.94
  170.0495 C5H8N5S+ 1 170.0495 -0.22
  171.0698 C6H11N4S+ 1 171.0699 -0.31
  183.0576 C6H9N5S+ 1 183.0573 1.3
  198.0807 C7H12N5S+ 1 198.0808 -0.34
  254.1433 C11H20N5S+ 1 254.1434 -0.36
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0495 361020.5 9
  57.0699 362334.5 9
  58.0651 251879.5 6
  68.0242 109296.8 2
  70.0399 40365.9 1
  74.0057 231852.6 6
  81.0447 53361.4 1
  83.0603 2848714.2 76
  87.0263 167147.9 4
  89.0419 38384.4 1
  91.0324 4254791 114
  108.0556 1571741 42
  110.0461 57432.3 1
  114.0121 98701.4 2
  114.0372 373606.5 10
  116.0277 826874.8 22
  125.0822 1664800.2 44
  131.0637 101182.9 2
  143.0386 55116.1 1
  150.0774 792377 21
  152.0933 102525.5 2
  156.0338 629125.5 16
  156.0589 1037552 27
  158.0493 101828.4 2
  170.0495 354955.9 9
  171.0698 339234.9 9
  183.0576 56827.1 1
  198.0807 37124156 999
  254.1433 1127813 30
//