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MassBank Record: MSBNK-Eawag-EA066811

Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA066811
RECORD_TITLE: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-03di-1900000000-a67e926c67a305658f17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 -0.93
  69.0084 C2HN2O+ 1 69.0083 0.3
  71.0604 C3H7N2+ 1 71.0604 0.08
  86.0349 C2H4N3O+ 1 86.0349 -0.09
  96.0556 C4H6N3+ 1 96.0556 -0.04
  97.0396 C4H5N2O+ 1 97.0396 0.01
  99.0918 C5H11N2+ 1 99.0917 1.26
  113.0822 C4H9N4+ 1 113.0822 0.6
  114.0662 C4H8N3O+ 1 114.0662 0.1
  124.0869 C6H10N3+ 1 124.0869 0.13
  128.0565 C3H6N5O+ 1 128.0567 -1.06
  139.0614 C5H7N4O+ 1 139.0614 -0.48
  141.1135 C6H13N4+ 1 141.1135 0.05
  142.0974 C6H12N3O+ 1 142.0975 -0.76
  156.088 C5H10N5O+ 1 156.088 0.15
  166.1087 C7H12N5+ 1 166.1087 -0.19
  167.0927 C7H11N4O+ 1 167.0927 -0.4
  182.1035 C7H12N5O+ 1 182.1036 -0.8
  184.1193 C7H14N5O+ 1 184.1193 -0.14
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  68.0243 119707.2 2
  69.0084 7539172.4 148
  71.0604 1803121.7 35
  86.0349 752542.6 14
  96.0556 436772.6 8
  97.0396 4830808.7 95
  99.0918 53712.5 1
  113.0822 539648.6 10
  114.0662 50630376.5 999
  124.0869 761811 15
  128.0565 66212.2 1
  139.0614 141636 2
  141.1135 317561.4 6
  142.0974 179356.1 3
  156.088 1814608.6 35
  166.1087 260689.1 5
  167.0927 221545.5 4
  182.1035 59414.4 1
  184.1193 25197276.8 497
//

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