ACCESSION: MSBNK-Eawag-EA030205
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0002-2900000000-4e2d3109a6a3a040988f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0288 C2H3N2+ 1 55.0291 -4.44
  56.0494 C3H6N+ 1 56.0495 -1.53
  57.0699 C4H9+ 1 57.0699 0.58
  58.065 C3H8N+ 1 58.0651 -1.82
  68.0243 C2H2N3+ 1 68.0243 -0.2
  74.0058 C2H4NS+ 1 74.0059 -0.9
  81.0448 C4H5N2+ 1 81.0447 0.44
  83.0603 C4H7N2+ 1 83.0604 -0.54
  87.0263 C4H7S+ 1 87.0263 0.37
  91.0324 C2H7N2S+ 1 91.0324 -0.61
  98.071 C4H8N3+ 1 98.0713 -2.38
  108.0556 C5H6N3+ 1 108.0556 -0.31
  114.0122 C3H4N3S+ 1 114.012 1.19
  114.0372 C5H8NS+ 1 114.0372 0.03
  116.0276 C3H6N3S+ 1 116.0277 -0.47
  125.0821 C5H9N4+ 1 125.0822 -0.74
  150.0774 C6H8N5+ 1 150.0774 -0.14
  152.0928 C6H10N5+ 1 152.0931 -1.66
  156.0337 C4H6N5S+ 1 156.0338 -1.17
  156.0589 C6H10N3S+ 1 156.059 -0.86
  158.0491 C4H8N5S+ 1 158.0495 -2.74
  168.0331 C5H6N5S+ 1 168.0338 -4.42
  170.0496 C5H8N5S+ 1 170.0495 0.51
  171.0696 C6H11N4S+ 1 171.0699 -1.66
  198.0808 C7H12N5S+ 1 198.0808 0.14
  254.1438 C11H20N5S+ 1 254.1434 1.6
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0288 15314.9 2
  56.0494 228947.7 41
  57.0699 19973.5 3
  58.065 57497.9 10
  68.0243 96141.7 17
  74.0058 145508.1 26
  81.0448 96400.7 17
  83.0603 493035.5 90
  87.0263 50939.7 9
  91.0324 954543.2 175
  98.071 11909 2
  108.0556 508844 93
  114.0122 17880.2 3
  114.0372 92535.5 16
  116.0276 296701.7 54
  125.0821 414069.2 75
  150.0774 258592.4 47
  152.0928 26182.1 4
  156.0337 89400.5 16
  156.0589 430956.3 79
  158.0491 30688.2 5
  168.0331 11728.4 2
  170.0496 90393.6 16
  171.0696 48277 8
  198.0808 5448088.3 999
  254.1438 55992.5 10
//