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MassBank Record: MSBNK-UFZ-UF403401

Irgarol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-UFZ-UF403401
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4034

CH$NAME: Irgarol
CH$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$SMILES: CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1
CH$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
CH$LINK: COMPTOX DTXSID3032416

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.007 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 254.1429
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1434
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 2.2.1

PK$SPLASH: splash10-0002-1900000000-57344f56797bb1c86b35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0058 C2H4NS+ 1 74.0059 -1.41
  81.0447 C4H5N2+ 1 81.0447 -0.25
  83.0603 C4H7N2+ 1 83.0604 -0.65
  87.0263 C4H7S+ 1 87.0263 -0.34
  91.0324 C2H7N2S+ 1 91.0324 -0.63
  108.0556 C5H6N3+ 1 108.0556 -0.48
  114.0372 C5H8NS+ 1 114.0372 -0.05
  116.0277 C3H6N3S+ 1 116.0277 -0.3
  125.0821 C5H9N4+ 1 125.0822 -0.43
  150.0775 C6H8N5+ 1 150.0774 0.2
  156.0339 C4H6N5S+ 1 156.0338 0.33
  156.059 C6H10N3S+ 1 156.059 0.09
  158.0496 C4H8N5S+ 1 158.0495 0.44
  168.0339 C5H6N5S+ 1 168.0338 0.46
  170.0495 C5H8N5S+ 1 170.0495 0.22
  171.07 C6H11N4S+ 1 171.0699 0.71
  183.0573 C6H9N5S+ 1 183.0573 -0.25
  198.0807 C7H12N5S+ 1 198.0808 -0.69
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  74.0058 148010 10
  81.0447 105645 7
  83.0603 796607.5 55
  87.0263 89119 6
  91.0324 1671037 115
  108.0556 856254.7 59
  114.0372 158823.2 11
  116.0277 466673.9 32
  125.0821 842419 58
  150.0775 441867.6 30
  156.0339 185719.9 12
  156.059 794506.3 55
  158.0496 51871.6 3
  168.0339 17621.2 1
  170.0495 209712.1 14
  171.07 129108.8 8
  183.0573 20175.4 1
  198.0807 14399911 999
//

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