ACCESSION: EA066905
RECORD_TITLE: Secbumeton; LC-ESI-ITFT; MS2; 60%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 669
CH$NAME: Secbumeton
CH$NAME: 2-N-butan-2-yl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H19N5O1
CH$EXACT_MASS: 225.1590
CH$SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
CH$IUPAC: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
CH$LINK: CAS 26259-45-0
CH$LINK: KEGG C19106
CH$LINK: PUBCHEM CID:33443
CH$LINK: INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30881
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 226.1668
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1662
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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0448 1 C2H5N2+ 57.0447 0.97
  68.0244 1 C2H2N3+ 68.0243 0.83
  69.0083 1 C2HN2O+ 69.0083 -0.57
  71.0603 1 C3H7N2+ 71.0604 -1.33
  75.0553 1 C2H7N2O+ 75.0553 0.54
  85.0761 1 C4H9N2+ 85.076 1.24
  86.0349 1 C2H4N3O+ 86.0349 0.49
  96.0557 1 C4H6N3+ 96.0556 0.38
  97.0394 1 C4H5N2O+ 97.0396 -2.26
  100.0506 1 C3H6N3O+ 100.0505 0.42
  114.0662 1 C4H8N3O+ 114.0662 0.45
  128.0819 1 C5H10N3O+ 128.0818 0.25
  138.0776 1 C5H8N5+ 138.0774 0.93
  142.0724 1 C4H8N5O+ 142.0723 0.24
  170.1037 1 C6H12N5O+ 170.1036 0.55
  226.1665 1 C10H20N5O+ 226.1662 1.08
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0448 723685.3 25
  68.0244 1565615 55
  69.0083 1118348.7 39
  71.0603 497498.9 17
  75.0553 1646052.5 58
  85.0761 796869.8 28
  86.0349 1035154.9 36
  96.0557 1720370.9 60
  97.0394 553262.1 19
  100.0506 3737593.2 132
  114.0662 2455748.9 87
  128.0819 2246289.1 79
  138.0776 361031 12
  142.0724 3256419.1 115
  170.1037 28179183.5 999
  226.1665 5427538.4 192
