ACCESSION: MSBNK-Eawag-EA015704
RECORD_TITLE: Atraton; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 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 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$SPLASH: splash10-03k9-0890000000-092b37b5792621a919f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0446 C2H5N2+ 1 57.0447 -2.01
  68.0242 C2H2N3+ 1 68.0243 -1.08
  71.0601 C3H7N2+ 1 71.0604 -3.58
  75.0552 C2H7N2O+ 1 75.0553 -1.19
  85.0763 C4H9N2+ 1 85.076 3.24
  86.0352 C2H4N3O+ 1 86.0349 3.86
  96.0556 C4H6N3+ 1 96.0556 -0.04
  100.0506 C3H6N3O+ 1 100.0505 0.22
  114.0663 C4H8N3O+ 1 114.0662 0.63
  128.0817 C5H10N3O+ 1 128.0818 -1.08
  138.1029 C7H12N3+ 1 138.1026 2.29
  142.0725 C4H8N5O+ 1 142.0723 0.94
  170.1038 C6H12N5O+ 1 170.1036 1.14
  180.1244 C8H14N5+ 1 180.1244 -0.01
  184.1193 C7H14N5O+ 1 184.1193 0.02
  212.1506 C9H18N5O+ 1 212.1506 0.25
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0446 156043.4 2
  68.0242 654737.3 10
  71.0601 227199.5 3
  75.0552 366789.5 5
  85.0763 252838.1 4
  86.0352 212896 3
  96.0556 1884192.6 30
  100.0506 1755572.9 28
  114.0663 1238252.8 19
  128.0817 911131.3 14
  138.1029 682451.2 10
  142.0725 1502473.7 24
  170.1038 49076978.5 790
  180.1244 138248.8 2
  184.1193 235195.8 3
  212.1506 61991834.3 999
//