ACCESSION: EA066907
RECORD_TITLE: Secbumeton; LC-ESI-ITFT; MS2; 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 -0.43
  58.0287 1 C2H4NO+ 58.0287 -1.04
  68.0243 1 C2H2N3+ 68.0243 0.39
  69.0084 1 C2HN2O+ 69.0083 0.3
  71.0604 1 C3H7N2+ 71.0604 0.64
  75.0553 1 C2H7N2O+ 75.0553 0.28
  82.0399 1 C3H4N3+ 82.04 -0.77
  83.024 1 C3H3N2O+ 83.024 0.25
  85.0761 1 C4H9N2+ 85.076 1.47
  86.0349 1 C2H4N3O+ 86.0349 -0.44
  96.0556 1 C4H6N3+ 96.0556 -0.14
  97.0396 1 C4H5N2O+ 97.0396 0.11
  99.0661 1 C3H7N4+ 99.0665 -4.27
  100.0505 1 C3H6N3O+ 100.0505 0.02
  114.0662 1 C4H8N3O+ 114.0662 0.01
  128.0819 1 C5H10N3O+ 128.0818 0.25
  138.0781 1 C5H8N5+ 138.0774 4.62
  142.0723 1 C4H8N5O+ 142.0723 -0.26
  168.088 1 C6H10N5O+ 168.088 0.2
  170.1037 1 C6H12N5O+ 170.1036 0.26
  196.1198 1 C8H14N5O+ 196.1193 2.67
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0447 1725477.5 306
  58.0287 421662.1 74
  68.0243 3117674.3 553
  69.0084 3094471.8 548
  71.0604 827000.4 146
  75.0553 2365793.4 419
  82.0399 270656.6 48
  83.024 369648.8 65
  85.0761 656280.1 116
  86.0349 1672512.2 296
  96.0556 1394558.1 247
  97.0396 512076.5 90
  99.0661 322141.7 57
  100.0505 5631642.7 999
  114.0662 1205085.2 213
  128.0819 1222829.1 216
  138.0781 200422.9 35
  142.0723 1594542.5 282
  168.088 109155.9 19
  170.1037 1717476.4 304
  196.1198 156371.8 27
