ACCESSION: MSBNK-Eawag-EA015714
RECORD_TITLE: Atraton; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-00di-0900000000-3ce25b776045c71535bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0349 C2H4N3O+ 1 86.0349 0.02
  96.0556 C4H6N3+ 1 96.0556 0.07
  100.0505 C3H6N3O+ 1 100.0505 -0.08
  114.0661 C4H8N3O+ 1 114.0662 -0.34
  128.0818 C5H10N3O+ 1 128.0818 -0.14
  138.1026 C7H12N3+ 1 138.1026 -0.17
  142.0723 C4H8N5O+ 1 142.0723 -0.33
  142.0973 C6H12N3O+ 1 142.0975 -1.26
  170.1037 C6H12N5O+ 1 170.1036 0.37
  184.1191 C7H14N5O+ 1 184.1193 -0.74
  212.1505 C9H18N5O+ 1 212.1506 -0.31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  86.0349 182880.6 2
  96.0556 473901.6 5
  100.0505 395937.4 4
  114.0661 1191526.7 14
  128.0818 169692.3 2
  138.1026 492721.5 6
  142.0723 816749.3 10
  142.0973 93511.5 1
  170.1037 81396064.9 999
  184.1191 274843.1 3
  212.1505 3003382.2 36
//