ACCESSION: MSBNK-Eawag-EA030212
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4m-8900000000-a0675688b3c21f8ca2e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.029 C2H3N2+ 1 55.0291 -2.08
  56.0494 C3H6N+ 1 56.0495 -1.53
  57.0698 C4H9+ 1 57.0699 -1.17
  58.065 C3H8N+ 1 58.0651 -1.82
  68.0243 C2H2N3+ 1 68.0243 -0.93
  70.0398 C2H4N3+ 1 70.04 -2.91
  74.0058 C2H4NS+ 1 74.0059 -0.63
  81.0447 C4H5N2+ 1 81.0447 -0.8
  83.0603 C4H7N2+ 1 83.0604 -0.54
  85.0108 C4H5S+ 1 85.0106 1.79
  85.0508 C2H5N4+ 1 85.0509 -0.27
  87.0262 C4H7S+ 1 87.0263 -0.78
  89.0418 C4H9S+ 1 89.0419 -1.32
  91.0324 C2H7N2S+ 1 91.0324 -0.61
  98.0712 C4H8N3+ 1 98.0713 -0.85
  99.0011 C3H3N2S+ 1 99.0011 -0.86
  108.0556 C5H6N3+ 1 108.0556 -0.59
  114.0118 C3H4N3S+ 1 114.012 -2.06
  114.0371 C5H8NS+ 1 114.0372 -1.11
  116.0276 C3H6N3S+ 1 116.0277 -0.64
  123.0666 C5H7N4+ 1 123.0665 0.3
  125.0821 C5H9N4+ 1 125.0822 -0.74
  143.0379 C4H7N4S+ 1 143.0386 -4.64
  150.0773 C6H8N5+ 1 150.0774 -0.88
  152.0932 C6H10N5+ 1 152.0931 0.51
  156.0336 C4H6N5S+ 1 156.0338 -1.81
  156.0589 C6H10N3S+ 1 156.059 -0.74
  158.0489 C4H8N5S+ 1 158.0495 -3.5
  168.0337 C5H6N5S+ 1 168.0338 -0.97
  170.0493 C5H8N5S+ 1 170.0495 -1.19
  171.0692 C6H11N4S+ 1 171.0699 -4
  198.0806 C7H12N5S+ 1 198.0808 -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
//