ACCESSION: MSBNK-Eawag-EA030210
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 15000
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$SPLASH: splash10-0002-0910000000-3b9e18cc7f235555fcbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.35
  68.0243 C2H2N3+ 1 68.0243 -0.49
  74.0057 C2H4NS+ 1 74.0059 -2.12
  81.045 C4H5N2+ 1 81.0447 2.78
  83.0603 C4H7N2+ 1 83.0604 -1.14
  91.0324 C2H7N2S+ 1 91.0324 -0.61
  108.0556 C5H6N3+ 1 108.0556 -0.59
  114.0371 C5H8NS+ 1 114.0372 -1.02
  116.0277 C3H6N3S+ 1 116.0277 0.13
  125.0821 C5H9N4+ 1 125.0822 -0.66
  150.0773 C6H8N5+ 1 150.0774 -0.74
  156.0339 C4H6N5S+ 1 156.0338 0.56
  156.059 C6H10N3S+ 1 156.059 -0.16
  170.0493 C5H8N5S+ 1 170.0495 -1.02
  171.07 C6H11N4S+ 1 171.0699 0.74
  198.0807 C7H12N5S+ 1 198.0808 -0.22
  254.1433 C11H20N5S+ 1 254.1434 -0.41
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0494 28883.8 3
  68.0243 13804.1 1
  74.0057 20336.4 2
  81.045 9383 1
  83.0603 80084.3 10
  91.0324 201044 26
  108.0556 60152 7
  114.0371 19430.6 2
  116.0277 34043 4
  125.0821 90112.5 11
  150.0773 37251.9 4
  156.0339 32215.8 4
  156.059 68500.1 8
  170.0493 35424.1 4
  171.07 28161 3
  198.0807 7604789.8 999
  254.1433 1038745.4 136
//