ACCESSION: EA030207
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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: C11H19N5S1
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$LINK: CHEMSPIDER 10808885
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  54.0338 1 C3H4N+ 54.0338 -0.29
  55.0292 1 C2H3N2+ 55.0291 1.55
  56.0494 1 C3H6N+ 56.0495 -0.99
  57.0699 1 C4H9+ 57.0699 0.58
  58.065 1 C3H8N+ 58.0651 -1.82
  68.0243 1 C2H2N3+ 68.0243 -0.2
  70.04 1 C2H4N3+ 70.04 0.66
  74.0059 1 C2H4NS+ 74.0059 -0.22
  81.0447 1 C4H5N2+ 81.0447 0.07
  83.0604 1 C4H7N2+ 83.0604 0.06
  85.051 1 C2H5N4+ 85.0509 1.03
  87.0265 1 C4H7S+ 87.0263 2.33
  91.0324 1 C2H7N2S+ 91.0324 -0.06
  108.0556 1 C5H6N3+ 108.0556 0.24
  114.0373 1 C5H8NS+ 114.0372 0.73
  116.0277 1 C3H6N3S+ 116.0277 0.3
  125.0821 1 C5H9N4+ 125.0822 -0.58
  150.0773 1 C6H8N5+ 150.0774 -0.74
  156.0591 1 C6H10N3S+ 156.059 0.48
  168.0336 1 C5H6N5S+ 168.0338 -1.5
  170.0489 1 C5H8N5S+ 170.0495 -3.19
  182.05 1 C6H8N5S+ 182.0495 2.62
  198.0827 1 C9H14N2OS+ 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
