ACCESSION: EA030213
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  54.0337 1 C3H4N+ 54.0338 -1.77
  55.029 1 C2H3N2+ 55.0291 -1.72
  56.0494 1 C3H6N+ 56.0495 -1.53
  57.0698 1 C4H9+ 57.0699 -1.52
  58.065 1 C3H8N+ 58.0651 -1.48
  68.0243 1 C2H2N3+ 68.0243 -0.64
  70.0399 1 C2H4N3+ 70.04 -0.76
  74.0059 1 C2H4NS+ 74.0059 -0.36
  81.0447 1 C4H5N2+ 81.0447 -0.8
  83.0603 1 C4H7N2+ 83.0604 -0.42
  85.0106 1 C4H5S+ 85.0106 -0.09
  85.0508 1 C2H5N4+ 85.0509 -0.62
  87.0262 1 C4H7S+ 87.0263 -1.12
  91.0324 1 C2H7N2S+ 91.0324 -0.5
  98.0712 1 C4H8N3+ 98.0713 -0.75
  99.0012 1 C3H3N2S+ 99.0011 0.25
  108.0556 1 C5H6N3+ 108.0556 -0.5
  114.0371 1 C5H8NS+ 114.0372 -0.67
  116.0276 1 C3H6N3S+ 116.0277 -0.73
  125.0821 1 C5H9N4+ 125.0822 -0.74
  127.0073 1 C3H3N4S+ 127.0073 -0.11
  150.0773 1 C6H8N5+ 150.0774 -1.01
  156.0588 1 C6H10N3S+ 156.059 -1.12
  158.0495 1 C4H8N5S+ 158.0495 -0.21
  168.0336 1 C5H6N5S+ 168.0338 -1.38
  170.0493 1 C5H8N5S+ 170.0495 -1.25
  171.0698 1 C6H11N4S+ 171.0699 -0.61
  182.0491 1 C6H8N5S+ 182.0495 -1.94
  198.0805 1 C7H12N5S+ 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
