ACCESSION: EA030212
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; 75%; R=15000; [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 75 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.029 1 C2H3N2+ 55.0291 -2.08
  56.0494 1 C3H6N+ 56.0495 -1.53
  57.0698 1 C4H9+ 57.0699 -1.17
  58.065 1 C3H8N+ 58.0651 -1.82
  68.0243 1 C2H2N3+ 68.0243 -0.93
  70.0398 1 C2H4N3+ 70.04 -2.91
  74.0058 1 C2H4NS+ 74.0059 -0.63
  81.0447 1 C4H5N2+ 81.0447 -0.8
  83.0603 1 C4H7N2+ 83.0604 -0.54
  85.0108 1 C4H5S+ 85.0106 1.79
  85.0508 1 C2H5N4+ 85.0509 -0.27
  87.0262 1 C4H7S+ 87.0263 -0.78
  89.0418 1 C4H9S+ 89.0419 -1.32
  91.0324 1 C2H7N2S+ 91.0324 -0.61
  98.0712 1 C4H8N3+ 98.0713 -0.85
  99.0011 1 C3H3N2S+ 99.0011 -0.86
  108.0556 1 C5H6N3+ 108.0556 -0.59
  114.0118 1 C3H4N3S+ 114.012 -2.06
  114.0371 1 C5H8NS+ 114.0372 -1.11
  116.0276 1 C3H6N3S+ 116.0277 -0.64
  123.0666 1 C5H7N4+ 123.0665 0.3
  125.0821 1 C5H9N4+ 125.0822 -0.74
  143.0379 1 C4H7N4S+ 143.0386 -4.64
  150.0773 1 C6H8N5+ 150.0774 -0.88
  152.0932 1 C6H10N5+ 152.0931 0.51
  156.0336 1 C4H6N5S+ 156.0338 -1.81
  156.0589 1 C6H10N3S+ 156.059 -0.74
  158.0489 1 C4H8N5S+ 158.0495 -3.5
  168.0337 1 C5H6N5S+ 168.0338 -0.97
  170.0493 1 C5H8N5S+ 170.0495 -1.19
  171.0692 1 C6H11N4S+ 171.0699 -4
  198.0806 1 C7H12N5S+ 198.0808 -0.87
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  55.029 22750.8 28
  56.0494 330563.4 419
  57.0698 18430.3 23
  58.065 45945 58
  68.0243 213967.9 271
  70.0398 14192.3 18
  74.0058 250844 318
  81.0447 120953.4 153
  83.0603 620206.7 787
  85.0108 10285.6 13
  85.0508 12086 15
  87.0262 57805.9 73
  89.0418 11692.7 14
  91.0324 686518 872
  98.0712 7685.5 9
  99.0011 8117.1 10
  108.0556 658906.9 837
  114.0118 8811.5 11
  114.0371 91375.9 116
  116.0276 247249.8 314
  123.0666 14257.3 18
  125.0821 231799 294
  143.0379 7519.6 9
  150.0773 152000.7 193
  152.0932 8305.5 10
  156.0336 29414.1 37
  156.0589 291452.5 370
  158.0489 16628.9 21
  168.0337 28437.3 36
  170.0493 77944.6 99
  171.0692 7168.2 9
  198.0806 786282 999
