ACCESSION: MSBNK-Eawag-EA030207
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0api-9400000000-7913fe71481a05b49bfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.29
  55.0292 C2H3N2+ 1 55.0291 1.55
  56.0494 C3H6N+ 1 56.0495 -0.99
  57.0699 C4H9+ 1 57.0699 0.58
  58.065 C3H8N+ 1 58.0651 -1.82
  68.0243 C2H2N3+ 1 68.0243 -0.2
  70.04 C2H4N3+ 1 70.04 0.66
  74.0059 C2H4NS+ 1 74.0059 -0.22
  81.0447 C4H5N2+ 1 81.0447 0.07
  83.0604 C4H7N2+ 1 83.0604 0.06
  85.051 C2H5N4+ 1 85.0509 1.03
  87.0265 C4H7S+ 1 87.0263 2.33
  91.0324 C2H7N2S+ 1 91.0324 -0.06
  108.0556 C5H6N3+ 1 108.0556 0.24
  114.0373 C5H8NS+ 1 114.0372 0.73
  116.0277 C3H6N3S+ 1 116.0277 0.3
  125.0821 C5H9N4+ 1 125.0822 -0.58
  150.0773 C6H8N5+ 1 150.0774 -0.74
  156.0591 C6H10N3S+ 1 156.059 0.48
  168.0336 C5H6N5S+ 1 168.0338 -1.5
  170.0489 C5H8N5S+ 1 170.0495 -3.19
  182.05 C6H8N5S+ 1 182.0495 2.62
  198.0827 C9H14N2OS+ 1 198.0821 2.8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  54.0338 16127.5 23
  55.0292 36594.1 53
  56.0494 475149.9 695
  57.0699 29249.7 42
  58.065 63211.7 92
  68.0243 526632.4 771
  70.04 13861.7 20
  74.0059 535110.5 783
  81.0447 164780.4 241
  83.0604 619718.7 907
  85.051 26689.3 39
  87.0265 43633.2 63
  91.0324 489344.5 716
  108.0556 682223.7 999
  114.0373 49753.9 72
  116.0277 208778.6 305
  125.0821 85930.6 125
  150.0773 50097.3 73
  156.0591 134610.9 197
  168.0336 26812.5 39
  170.0489 20466.3 29
  182.05 13202.7 19
  198.0827 107547.8 157
//