ACCESSION: MSBNK-Eawag-EA066806
RECORD_TITLE: Simazine-2-hydroxy; 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 668

CH$NAME: Simazine-2-hydroxy
CH$NAME: 2-Hydroxysimazine
CH$NAME: 2,6-bis(ethylamino)-1H-1,3,5-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₃N₅O
CH$EXACT_MASS: 183.1120
CH$SMILES: Oc1nc(NCC)nc(NCC)n1
CH$IUPAC: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
CH$LINK: CAS 2599-11-3
CH$LINK: INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16505
CH$LINK: COMPTOX DTXSID6062547
CH$LINK: PUBCHEM CID:135408659

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

MS$FOCUSED_ION: BASE_PEAK 184.1194
MS$FOCUSED_ION: PRECURSOR_M/Z 184.1193
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$SPLASH: splash10-03di-5900000000-577d70d207991346dc16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 0.24
  69.0084 C2HN2O+ 1 69.0083 0.3
  71.0604 C3H7N2+ 1 71.0604 0.5
  86.0349 C2H4N3O+ 1 86.0349 0.37
  96.0557 C4H6N3+ 1 96.0556 0.69
  97.0397 C4H5N2O+ 1 97.0396 0.32
  113.0821 C4H9N4+ 1 113.0822 -0.29
  114.0662 C4H8N3O+ 1 114.0662 -0.16
  124.087 C6H10N3+ 1 124.0869 0.45
  139.0613 C5H7N4O+ 1 139.0614 -1.35
  141.1135 C6H13N4+ 1 141.1135 -0.09
  142.0977 C6H12N3O+ 1 142.0975 1.49
  156.088 C5H10N5O+ 1 156.088 -0.17
  184.1193 C7H14N5O+ 1 184.1193 -0.09
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  68.0243 621165.8 13
  69.0084 21004032 446
  71.0604 3542293.8 75
  86.0349 2336987.9 49
  96.0557 872625.2 18
  97.0397 7780238.2 165
  113.0821 697575.9 14
  114.0662 46964971 999
  124.087 666873.7 14
  139.0613 253582 5
  141.1135 197525.5 4
  142.0977 148786.7 3
  156.088 1344304.4 28
  184.1193 5449618 115
//