ACCESSION: MSBNK-Eawag-EA015710
RECORD_TITLE: Atraton; LC-ESI-ITFT; MS2; CE: 45%; 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 157

CH$NAME: Atraton
CH$NAME: 4-N-ethyl-6-methoxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇N₅O
CH$EXACT_MASS: 211.1428
CH$SMILES: COc1nc(NCC)nc(NC(C)C)n1
CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
CH$LINK: CAS 1610-17-9
CH$LINK: PUBCHEM CID:15359
CH$LINK: INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14620
CH$LINK: COMPTOX DTXSID0037493

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 5.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 212.1507
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506
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$SPLASH: splash10-03k9-0790000000-fb230993043d8a6f2034
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0446 C2H5N2+ 1 57.0447 -2.01
  68.0243 C2H2N3+ 1 68.0243 0.24
  75.0552 C2H7N2O+ 1 75.0553 -1.46
  85.076 C4H9N2+ 1 85.076 -0.17
  86.0349 C2H4N3O+ 1 86.0349 0.25
  96.0557 C4H6N3+ 1 96.0556 0.48
  97.0401 C4H5N2O+ 1 97.0396 4.44
  100.0506 C3H6N3O+ 1 100.0505 0.42
  114.0662 C4H8N3O+ 1 114.0662 0.45
  128.0819 C5H10N3O+ 1 128.0818 0.4
  138.0773 C5H8N5+ 1 138.0774 -0.74
  138.1026 C7H12N3+ 1 138.1026 -0.03
  142.0724 C4H8N5O+ 1 142.0723 0.24
  142.0971 C6H12N3O+ 1 142.0975 -2.73
  170.1038 C6H12N5O+ 1 170.1036 0.84
  212.1507 C9H18N5O+ 1 212.1506 0.68
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0446 242742.6 3
  68.0243 839759.5 13
  75.0552 331940.2 5
  85.076 427455.6 6
  86.0349 172515.4 2
  96.0557 1907943.6 30
  97.0401 118716.6 1
  100.0506 1753484.3 28
  114.0662 1143345.8 18
  128.0819 898179.5 14
  138.0773 234241.1 3
  138.1026 483436.2 7
  142.0724 1287577.3 20
  142.0971 161190.4 2
  170.1038 46093641.7 741
  212.1507 62122913.9 999
//