ACCESSION: EA030206
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; 75%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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)}
  54.0339 1 C3H4N+ 54.0338 1.19
  55.029 1 C2H3N2+ 55.0291 -1.9
  56.0494 1 C3H6N+ 56.0495 -1.71
  57.0699 1 C4H9+ 57.0699 -0.47
  58.065 1 C3H8N+ 58.0651 -2.85
  68.0242 1 C2H2N3+ 68.0243 -1.08
  70.0399 1 C2H4N3+ 70.04 -0.76
  74.0058 1 C2H4NS+ 74.0059 -0.9
  81.0447 1 C4H5N2+ 81.0447 -0.8
  83.0603 1 C4H7N2+ 83.0604 -0.78
  85.0507 1 C2H5N4+ 85.0509 -1.68
  87.0262 1 C4H7S+ 87.0263 -0.78
  91.0324 1 C2H7N2S+ 91.0324 -0.72
  108.0555 1 C5H6N3+ 108.0556 -0.68
  114.037 1 C5H8NS+ 114.0372 -1.81
  116.0276 1 C3H6N3S+ 116.0277 -0.82
  125.0821 1 C5H9N4+ 125.0822 -0.74
  150.0773 1 C6H8N5+ 150.0774 -0.48
  152.0931 1 C6H10N5+ 152.0931 0.32
  156.0341 1 C4H6N5S+ 156.0338 1.33
  156.0589 1 C6H10N3S+ 156.059 -0.8
  158.049 1 C4H8N5S+ 158.0495 -2.99
  168.0333 1 C5H6N5S+ 168.0338 -2.99
  170.0494 1 C5H8N5S+ 170.0495 -0.66
  171.0697 1 C6H11N4S+ 171.0699 -1.31
  198.0804 1 C7H12N5S+ 198.0808 -1.88
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  54.0339 16347.8 15
  55.029 25198.1 24
  56.0494 438788.6 418
  57.0699 18413.6 17
  58.065 70643.4 67
  68.0242 274535.9 261
  70.0399 22511.2 21
  74.0058 335131.2 319
  81.0447 159651.1 152
  83.0603 831701.9 792
  85.0507 32639 31
  87.0262 86693 82
  91.0324 895126.5 853
  108.0555 906289.9 863
  114.037 113443 108
  116.0276 318862.2 303
  125.0821 293228.8 279
  150.0773 218447.5 208
  152.0931 11297.5 10
  156.0341 34713.8 33
  156.0589 386368.3 368
  158.049 34344.8 32
  168.0333 30402.3 28
  170.0494 79666 75
  171.0697 24333.4 23
  198.0804 1048256.3 999
