ACCESSION: MSBNK-Eawag-EA030213
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-0api-9400000000-ab750a89e813582ffdc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0337 C3H4N+ 1 54.0338 -1.77
  55.029 C2H3N2+ 1 55.0291 -1.72
  56.0494 C3H6N+ 1 56.0495 -1.53
  57.0698 C4H9+ 1 57.0699 -1.52
  58.065 C3H8N+ 1 58.0651 -1.48
  68.0243 C2H2N3+ 1 68.0243 -0.64
  70.0399 C2H4N3+ 1 70.04 -0.76
  74.0059 C2H4NS+ 1 74.0059 -0.36
  81.0447 C4H5N2+ 1 81.0447 -0.8
  83.0603 C4H7N2+ 1 83.0604 -0.42
  85.0106 C4H5S+ 1 85.0106 -0.09
  85.0508 C2H5N4+ 1 85.0509 -0.62
  87.0262 C4H7S+ 1 87.0263 -1.12
  91.0324 C2H7N2S+ 1 91.0324 -0.5
  98.0712 C4H8N3+ 1 98.0713 -0.75
  99.0012 C3H3N2S+ 1 99.0011 0.25
  108.0556 C5H6N3+ 1 108.0556 -0.5
  114.0371 C5H8NS+ 1 114.0372 -0.67
  116.0276 C3H6N3S+ 1 116.0277 -0.73
  125.0821 C5H9N4+ 1 125.0822 -0.74
  127.0073 C3H3N4S+ 1 127.0073 -0.11
  150.0773 C6H8N5+ 1 150.0774 -1.01
  156.0588 C6H10N3S+ 1 156.059 -1.12
  158.0495 C4H8N5S+ 1 158.0495 -0.21
  168.0336 C5H6N5S+ 1 168.0338 -1.38
  170.0493 C5H8N5S+ 1 170.0495 -1.25
  171.0698 C6H11N4S+ 1 171.0699 -0.61
  182.0491 C6H8N5S+ 1 182.0495 -1.94
  198.0805 C7H12N5S+ 1 198.0808 -1.23
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  54.0337 8673.6 16
  55.029 25887.2 50
  56.0494 319059 623
  57.0698 14699.1 28
  58.065 37329.4 72
  68.0243 394488 770
  70.0399 12511.3 24
  74.0059 394123.6 770
  81.0447 110898.7 216
  83.0603 469330.5 916
  85.0106 5253.5 10
  85.0508 24009.5 46
  87.0262 23555.2 46
  91.0324 335829 656
  98.0712 4827.4 9
  99.0012 10825.5 21
  108.0556 511331.5 999
  114.0371 45542.1 88
  116.0276 163839.4 320
  125.0821 70552.3 137
  127.0073 4749.3 9
  150.0773 44048.3 86
  156.0588 93685.8 183
  158.0495 9466 18
  168.0336 18011.1 35
  170.0493 24301.9 47
  171.0698 4898.2 9
  182.0491 5953.6 11
  198.0805 62282.6 121
//