ACCESSION: MSBNK-Eawag-EA015705
RECORD_TITLE: Atraton; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-2910000000-59696904f2779bc15518
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0446 C2H5N2+ 1 57.0447 -1.48
68.0243 C2H2N3+ 1 68.0243 0.24
69.0083 C2HN2O+ 1 69.0083 -0.28
71.0604 C3H7N2+ 1 71.0604 0.22
75.0553 C2H7N2O+ 1 75.0553 0.28
82.0402 C3H4N3+ 1 82.04 3.25
83.0239 C3H3N2O+ 1 83.024 -0.83
85.076 C4H9N2+ 1 85.076 0.3
86.0348 C2H4N3O+ 1 86.0349 -0.68
96.0556 C4H6N3+ 1 96.0556 -0.25
97.0397 C4H5N2O+ 1 97.0396 0.32
100.0506 C3H6N3O+ 1 100.0505 0.62
114.0662 C4H8N3O+ 1 114.0662 -0.07
128.0819 C5H10N3O+ 1 128.0818 0.48
138.0774 C5H8N5+ 1 138.0774 -0.23
138.1024 C7H12N3+ 1 138.1026 -1.04
142.0723 C4H8N5O+ 1 142.0723 -0.26
168.0874 C6H10N5O+ 1 168.088 -3.73
170.1037 C6H12N5O+ 1 170.1036 0.55
180.1243 C8H14N5+ 1 180.1244 -0.23
212.1504 C9H18N5O+ 1 212.1506 -0.79
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.0446 1293250.5 28
68.0243 3247709 70
69.0083 2191018.3 47
71.0604 1067668.3 23
75.0553 2483968.8 54
82.0402 189416.2 4
83.0239 246189.2 5
85.076 1265532.3 27
86.0348 1577836.5 34
96.0556 4437219.4 96
97.0397 1020459.2 22
100.0506 7227915.7 157
114.0662 4298684.5 93
128.0819 3614565.2 78
138.0774 526193.1 11
138.1024 286703.4 6
142.0723 5670829.6 123
168.0874 200743.3 4
170.1037 45882819.5 999
180.1243 183813.4 4
212.1504 13071233.1 284
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