ACCESSION: MSBNK-UFZ-UF403402
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0a5c-6900000000-4d079731da15bfd1c877
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0058 C2H4NS+ 1 74.0059 -1.82
  81.0446 C4H5N2+ 1 81.0447 -1.57
  83.0603 C4H7N2+ 1 83.0604 -1.38
  87.0263 C4H7S+ 1 87.0263 -0.52
  91.0323 C2H7N2S+ 1 91.0324 -1.22
  108.0555 C5H6N3+ 1 108.0556 -1.18
  114.0371 C5H8NS+ 1 114.0372 -1.25
  116.0276 C3H6N3S+ 1 116.0277 -0.57
  123.0668 C5H7N4+ 1 123.0665 2.4
  125.0821 C5H9N4+ 1 125.0822 -0.92
  150.0774 C6H8N5+ 1 150.0774 -0.21
  156.0337 C4H6N5S+ 1 156.0338 -0.65
  156.0589 C6H10N3S+ 1 156.059 -0.3
  158.0493 C4H8N5S+ 1 158.0495 -1.01
  168.0339 C5H6N5S+ 1 168.0338 0.18
  170.0497 C5H8N5S+ 1 170.0495 1.03
  171.0696 C6H11N4S+ 1 171.0699 -1.61
  198.0807 C7H12N5S+ 1 198.0808 -0.31
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  74.0058 1127803.4 375
  81.0446 497552.8 165
  83.0603 2616703.2 871
  87.0263 223349.8 74
  91.0323 2400087.8 799
  108.0555 2999771.5 999
  114.0371 344089.3 114
  116.0276 1172584.6 390
  123.0668 42942.6 14
  125.0821 631960 210
  150.0774 465606.6 155
  156.0337 92945.4 30
  156.0589 997147.9 332
  158.0493 95150.2 31
  168.0339 106470.3 35
  170.0497 205756.8 68
  171.0696 52461.8 17
  198.0807 1632566.9 543
//