ACCESSION: MSBNK-Eawag-EA030206
RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4m-8900000000-87dfe206a3c4ae1e8fff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 1.19
  55.029 C2H3N2+ 1 55.0291 -1.9
  56.0494 C3H6N+ 1 56.0495 -1.71
  57.0699 C4H9+ 1 57.0699 -0.47
  58.065 C3H8N+ 1 58.0651 -2.85
  68.0242 C2H2N3+ 1 68.0243 -1.08
  70.0399 C2H4N3+ 1 70.04 -0.76
  74.0058 C2H4NS+ 1 74.0059 -0.9
  81.0447 C4H5N2+ 1 81.0447 -0.8
  83.0603 C4H7N2+ 1 83.0604 -0.78
  85.0507 C2H5N4+ 1 85.0509 -1.68
  87.0262 C4H7S+ 1 87.0263 -0.78
  91.0324 C2H7N2S+ 1 91.0324 -0.72
  108.0555 C5H6N3+ 1 108.0556 -0.68
  114.037 C5H8NS+ 1 114.0372 -1.81
  116.0276 C3H6N3S+ 1 116.0277 -0.82
  125.0821 C5H9N4+ 1 125.0822 -0.74
  150.0773 C6H8N5+ 1 150.0774 -0.48
  152.0931 C6H10N5+ 1 152.0931 0.32
  156.0341 C4H6N5S+ 1 156.0338 1.33
  156.0589 C6H10N3S+ 1 156.059 -0.8
  158.049 C4H8N5S+ 1 158.0495 -2.99
  168.0333 C5H6N5S+ 1 168.0338 -2.99
  170.0494 C5H8N5S+ 1 170.0495 -0.66
  171.0697 C6H11N4S+ 1 171.0699 -1.31
  198.0804 C7H12N5S+ 1 198.0808 -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
//