ACCESSION: MSBNK-CASMI_2016-SM845603
RECORD_TITLE: Cyromazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8456

CH$NAME: Cyromazine
CH$NAME: 2-N-cyclopropyl-1,3,5-triazine-2,4,6-triamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₀N₆
CH$EXACT_MASS: 166.09669
CH$SMILES: NC1=NC(NC2CC2)=NC(N)=N1
CH$IUPAC: InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)
CH$LINK: CAS 66215-27-8
CH$LINK: CHEBI 30260
CH$LINK: KEGG C14147
CH$LINK: PUBCHEM CID:47866
CH$LINK: INCHIKEY LVQDKIWDGQRHTE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 43550
CH$LINK: COMPTOX DTXSID6023999

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.398 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 167.1038
MS$FOCUSED_ION: PRECURSOR_M/Z 167.104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014i-2900000000-40be1b7e35476a62fba1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.64
  58.0653 C3H8N+ 1 58.0651 2.43
  60.0557 CH6N3+ 1 60.0556 1.98
  68.0244 C2H2N3+ 1 68.0243 0.57
  70.04 C2H4N3+ 1 70.04 0.59
  81.0447 C4H5N2+ 1 81.0447 0.16
  83.0604 C4H7N2+ 1 83.0604 -0.25
  85.0508 C2H5N4+ 1 85.0509 -0.28
  100.0869 C4H10N3+ 1 100.0869 -0.13
  108.0556 C5H6N3+ 1 108.0556 -0.36
  110.0461 C3H4N5+ 1 110.0461 -0.43
  112.0617 C3H6N5+ 1 112.0618 -0.54
  125.0821 C5H9N4+ 1 125.0822 -0.33
  127.0727 C3H7N6+ 1 127.0727 -0.04
  139.0725 C4H7N6+ 1 139.0727 -0.91
  140.093 C5H10N5+ 1 140.0931 -0.65
  150.0775 C6H8N5+ 1 150.0774 0.25
  167.1039 C6H11N6+ 1 167.104 -0.29
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0496 890015.8 4
  58.0653 2683323 12
  60.0557 19158144 92
  68.0244 2064966.2 9
  70.04 448485.8 2
  81.0447 459195.2 2
  83.0604 8710302 42
  85.0508 32494888 157
  100.0869 846321 4
  108.0556 6498543.5 31
  110.0461 1230449 5
  112.0617 576228.1 2
  125.0821 17335174 83
  127.0727 814654.5 3
  139.0725 2935127.5 14
  140.093 1145310.1 5
  150.0775 826622.3 3
  167.1039 206684544 999
//