ACCESSION: MSBNK-Eawag-EA028306
RECORD_TITLE: Irgarol-descyclopropyl; 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 283

CH$NAME: Irgarol-descyclopropyl
CH$NAME: 2-N-tert-butyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₅N₅S
CH$EXACT_MASS: 213.1048
CH$SMILES: S(C)-c(nc(n1)N)nc1NC(C)(C)C
CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
CH$LINK: CHEBI 51079
CH$LINK: PUBCHEM CID:13019211
CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13907085
CH$LINK: COMPTOX DTXSID10891446

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 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 214.1125
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121
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$SPLASH: splash10-0a4i-3900000000-b3558dce5a4ef848ef77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.64
  68.0244 C2H2N3+ 1 68.0243 0.54
  74.0059 C2H4NS+ 1 74.0059 0.18
  85.0509 C2H5N4+ 1 85.0509 0.32
  91.0325 C2H7N2S+ 1 91.0324 0.49
  110.0462 C3H4N5+ 1 110.0461 0.35
  112.0613 C3H6N5+ 1 112.0618 -4.12
  116.0277 C3H6N3S+ 1 116.0277 0.3
  128.0566 C3H6N5O+ 1 128.0567 -0.28
  143.026 C3H5N5S+ 1 143.026 -0.05
  158.0495 C4H8N5S+ 1 158.0495 -0.02
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0698 117087.9 8
  68.0244 2585283.3 179
  74.0059 910744.8 63
  85.0509 3500660.8 243
  91.0325 545442.7 37
  110.0462 1715531.7 119
  112.0613 51379.2 3
  116.0277 2304180.4 160
  128.0566 120431.7 8
  143.026 100196.8 6
  158.0495 14386009.9 999
//