ACCESSION: EA066906
RECORD_TITLE: Secbumeton; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 226.1668
MS$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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 0.27
  57.0697 1 C4H9+ 57.0699 -2.4
  58.0287 1 C2H4NO+ 58.0287 -1.21
  68.0244 1 C2H2N3+ 68.0243 0.98
  69.0084 1 C2HN2O+ 69.0083 1.17
  71.0605 1 C3H7N2+ 71.0604 2.05
  75.0554 1 C2H7N2O+ 75.0553 0.94
  82.0399 1 C3H4N3+ 82.04 -0.41
  83.0244 1 C3H3N2O+ 83.024 4.83
  85.0761 1 C4H9N2+ 85.076 1
  86.0349 1 C2H4N3O+ 86.0349 0.02
  96.0557 1 C4H6N3+ 96.0556 1
  97.0397 1 C4H5N2O+ 97.0396 0.73
  99.0664 1 C3H7N4+ 99.0665 -1.44
  100.0506 1 C3H6N3O+ 100.0505 0.52
  114.0663 1 C4H8N3O+ 114.0662 0.8
  128.0819 1 C5H10N3O+ 128.0818 0.72
  138.0779 1 C5H8N5+ 138.0774 3.46
  142.0724 1 C4H8N5O+ 142.0723 0.52
  170.1038 1 C6H12N5O+ 170.1036 0.96
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0447 1536962.3 163
  57.0697 138160.3 14
  58.0287 200590.3 21
  68.0244 2154589.5 229
  69.0084 2795084.6 297
  71.0605 978629.9 104
  75.0554 2812856.4 299
  82.0399 208881.8 22
  83.0244 204368 21
  85.0761 1041996.5 110
  86.0349 1708938.6 182
  96.0557 1840861.7 196
  97.0397 875205.9 93
  99.0664 192527.5 20
  100.0506 5809150.5 618
  114.0663 2589508.6 275
  128.0819 2195795.9 233
  138.0779 416499.6 44
  142.0724 3362988.2 358
  170.1038 9380073.1 999
