ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER
14620
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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
//
