ACCESSION: MSBNK-Eawag-EA030204
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 302

CH$NAME: Irgarol
CH$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$EXACT_MASS: 253.1356
CH$SMILES: c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 254.1437
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0002-0910000000-24af0809b09778187a48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.24
  68.0241 C2H2N3+ 1 68.0243 -3.87
  74.0057 C2H4NS+ 1 74.0059 -2.25
  83.0603 C4H7N2+ 1 83.0604 -0.66
  87.0262 C4H7S+ 1 87.0263 -1.47
  91.0324 C2H7N2S+ 1 91.0324 -0.5
  108.0555 C5H6N3+ 1 108.0556 -0.68
  114.037 C5H8NS+ 1 114.0372 -2.08
  116.0278 C3H6N3S+ 1 116.0277 0.74
  125.0822 C5H9N4+ 1 125.0822 -0.1
  150.0777 C6H8N5+ 1 150.0774 1.72
  156.059 C6H10N3S+ 1 156.059 0.23
  170.0497 C5H8N5S+ 1 170.0495 1.4
  171.0703 C6H11N4S+ 1 171.0699 2.37
  183.0566 C6H9N5S+ 1 183.0573 -3.65
  198.0808 C7H12N5S+ 1 198.0808 0.24
  254.144 C11H20N5S+ 1 254.1434 2.47
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0493 34732.5 3
  68.0241 13063.3 1
  74.0057 26606.4 2
  83.0603 100696.2 10
  87.0262 10027 1
  91.0324 218196.3 22
  108.0555 66133.8 6
  114.037 27257.3 2
  116.0278 54850.2 5
  125.0822 152020.7 15
  150.0777 59531.9 6
  156.059 86196.2 8
  170.0497 33953 3
  171.0703 29688.2 3
  183.0566 26308.9 2
  198.0808 9586732.8 999
  254.144 1636118.1 170
//