ACCESSION: MSBNK-Eawag-EA030211
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0002-2900000000-368f0b6c0adfb8f94caf
PK$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
  57.0697 C4H9+ 1 57.0699 -3.45
  58.065 C3H8N+ 1 58.0651 -1.65
  68.0242 C2H2N3+ 1 68.0243 -1.23
  70.0401 C2H4N3+ 1 70.04 1.81
  74.0058 C2H4NS+ 1 74.0059 -0.9
  81.0447 C4H5N2+ 1 81.0447 -0.55
  83.0603 C4H7N2+ 1 83.0604 -0.42
  85.0103 C4H5S+ 1 85.0106 -3.74
  87.0262 C4H7S+ 1 87.0263 -0.78
  89.0418 C4H9S+ 1 89.0419 -1.55
  91.0324 C2H7N2S+ 1 91.0324 -0.5
  108.0556 C5H6N3+ 1 108.0556 -0.5
  114.0121 C3H4N3S+ 1 114.012 0.57
  114.0371 C5H8NS+ 1 114.0372 -0.76
  116.0276 C3H6N3S+ 1 116.0277 -0.73
  123.0666 C5H7N4+ 1 123.0665 0.3
  125.0821 C5H9N4+ 1 125.0822 -0.58
  127.0067 C3H3N4S+ 1 127.0073 -4.36
  143.0385 C4H7N4S+ 1 143.0386 -0.51
  150.0773 C6H8N5+ 1 150.0774 -0.88
  152.0932 C6H10N5+ 1 152.0931 0.97
  156.0337 C4H6N5S+ 1 156.0338 -0.79
  156.0589 C6H10N3S+ 1 156.059 -0.48
  158.0495 C4H8N5S+ 1 158.0495 0.05
  168.0336 C5H6N5S+ 1 168.0338 -1.21
  170.0494 C5H8N5S+ 1 170.0495 -0.43
  171.0698 C6H11N4S+ 1 171.0699 -0.49
  198.0807 C7H12N5S+ 1 198.0808 -0.22
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.029 10943.3 2
  56.0494 175596.1 43
  57.0697 6667.2 1
  58.065 34869.3 8
  68.0242 81572.5 20
  70.0401 6313.7 1
  74.0058 100796.9 24
  81.0447 67634.4 16
  83.0603 400376.9 98
  85.0103 6590.5 1
  87.0262 48375 11
  89.0418 10395.5 2
  91.0324 689607.1 169
  108.0556 376260.3 92
  114.0121 16834.7 4
  114.0371 68789.2 16
  116.0276 183804.5 45
  123.0666 11806.5 2
  125.0821 330795.9 81
  127.0067 7572.7 1
  143.0385 13449.4 3
  150.0773 187265.9 46
  152.0932 12820.3 3
  156.0337 73411 18
  156.0589 370938.4 91
  158.0495 21520.7 5
  168.0336 15662.1 3
  170.0494 100531.4 24
  171.0698 55686.4 13
  198.0807 4066203 999
//