MassBank Record: EA015701



 Atraton; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015701
RECORD_TITLE: Atraton; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-00di-0900000000-293bc5d064ba8e935723 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0243 C2H2N3+ 1 68.0243 -0.05 86.0349 C2H4N3O+ 1 86.0349 0.72 96.0555 C4H6N3+ 1 96.0556 -1.18 100.0509 C3H6N3O+ 1 100.0505 3.42 114.0662 C4H8N3O+ 1 114.0662 0.19 128.0816 C5H10N3O+ 1 128.0818 -1.63 138.1028 C7H12N3+ 1 138.1026 1.42 142.0725 C4H8N5O+ 1 142.0723 1.29 170.1038 C6H12N5O+ 1 170.1036 1.26 184.1194 C7H14N5O+ 1 184.1193 0.51 212.1513 C9H18N5O+ 1 212.1506 3.13 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 68.0243 205844 1 86.0349 292319.5 2 96.0555 701433.2 6 100.0509 396218.5 3 114.0662 1803041.6 16 128.0816 303171.9 2 138.1028 865216.2 8 142.0725 1091536.5 10 170.1038 107375788.7 999 184.1194 538533.5 5 212.1513 5432047.6 50 //