ACCESSION: MSBNK-Eawag-EA012506
RECORD_TITLE: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE: 75%; 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 125

CH$NAME: 2-Methyl-4-amino-6-methoxy-s-triazine
CH$NAME: (4-methoxy-6-methyl-s-triazin-2-yl)amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₈N₄O
CH$EXACT_MASS: 140.0698
CH$SMILES: CC1=NC(OC)=NC(N)=N1
CH$IUPAC: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
CH$LINK: CAS 1668-54-8
CH$LINK: PUBCHEM CID:15466
CH$LINK: INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14716
CH$LINK: COMPTOX DTXSID4041230

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 1.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 141.0771
MS$FOCUSED_ION: PRECURSOR_M/Z 141.0771
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$SPLASH: splash10-0006-6900000000-c9b78f286229544c1a8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.71
  57.0446 C2H5N2+ 1 57.0447 -1.48
  58.0286 C2H4NO+ 1 58.0287 -1.73
  68.0242 C2H2N3+ 1 68.0243 -1.52
  83.0239 C3H3N2O+ 1 83.024 -1.43
  84.0556 C3H6N3+ 1 84.0556 -0.4
  85.0396 C3H5N2O+ 1 85.0396 -1.05
  100.0504 C3H6N3O+ 1 100.0505 -1.28
  141.077 C5H9N4O+ 1 141.0771 -0.9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0494 351846.6 83
  57.0446 1900906 449
  58.0286 370232.8 87
  68.0242 229824.8 54
  83.0239 127835.4 30
  84.0556 86766.9 20
  85.0396 604698.9 142
  100.0504 989472.2 233
  141.077 4228838 999
//