MassBank Record: EA015706



 Atraton; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015706
RECORD_TITLE: Atraton; 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 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$LINK: CHEMSPIDER 14620
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.7 min AC$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$SPLASH: splash10-0g6r-6900000000-f577ab00d4638988a25f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0447 C2H5N2+ 1 57.0447 -1.13 58.0286 C2H4NO+ 1 58.0287 -2.93 68.0243 C2H2N3+ 1 68.0243 -0.64 69.0083 C2HN2O+ 1 69.0083 -0.71 71.0603 C3H7N2+ 1 71.0604 -0.35 75.0553 C2H7N2O+ 1 75.0553 -0.26 82.04 C3H4N3+ 1 82.04 0.69 83.0239 C3H3N2O+ 1 83.024 -0.83 85.0761 C4H9N2+ 1 85.076 0.41 86.0349 C2H4N3O+ 1 86.0349 -0.21 96.0556 C4H6N3+ 1 96.0556 -0.66 97.0396 C4H5N2O+ 1 97.0396 -0.2 99.0664 C3H7N4+ 1 99.0665 -1.14 100.0505 C3H6N3O+ 1 100.0505 -0.18 114.0662 C4H8N3O+ 1 114.0662 0.01 128.0818 C5H10N3O+ 1 128.0818 -0.3 138.0773 C5H8N5+ 1 138.0774 -1.1 142.0723 C4H8N5O+ 1 142.0723 -0.54 153.0763 C6H9N4O+ 1 153.0771 -4.88 168.0883 C6H10N5O+ 1 168.088 1.87 170.1036 C6H12N5O+ 1 170.1036 -0.51 212.1505 C9H18N5O+ 1 212.1506 -0.36 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 57.0447 2591939.1 147 58.0286 390803.9 22 68.0243 5148211.9 293 69.0083 4628688.7 264 71.0603 1857653.7 106 75.0553 4546698.5 259 82.04 389698.1 22 83.0239 597029.3 34 85.0761 2257657.1 128 86.0349 2898073.1 165 96.0556 4924661.8 281 97.0396 1500010.5 85 99.0664 532493.8 30 100.0505 11688312.8 667 114.0662 4089990.7 233 128.0818 4823949.4 275 138.0773 774581.7 44 142.0723 5632525.2 321 153.0763 164166.2 9 168.0883 225795.6 12 170.1036 17498151 999 212.1505 892715.4 50 //