ACCESSION: MSBNK-Eawag-EA015712
RECORD_TITLE: Atraton; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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: splash10-0g4i-6900000000-c5e6660f2b46d4803118
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 -1.13
58.0287 C2H4NO+ 1 58.0287 -0.69
68.0243 C2H2N3+ 1 68.0243 -0.35
69.0083 C2HN2O+ 1 69.0083 -0.28
71.0603 C3H7N2+ 1 71.0604 -0.35
75.0553 C2H7N2O+ 1 75.0553 -0.12
82.0399 C3H4N3+ 1 82.04 -0.77
83.024 C3H3N2O+ 1 83.024 0.61
85.0509 C2H5N4+ 1 85.0509 -0.15
85.076 C4H9N2+ 1 85.076 -0.17
86.0349 C2H4N3O+ 1 86.0349 0.14
96.0556 C4H6N3+ 1 96.0556 -0.25
97.0397 C4H5N2O+ 1 97.0396 0.21
99.0666 C3H7N4+ 1 99.0665 0.28
100.0506 C3H6N3O+ 1 100.0505 0.12
113.0822 C4H9N4+ 1 113.0822 0.42
114.0662 C4H8N3O+ 1 114.0662 0.01
128.0818 C5H10N3O+ 1 128.0818 -0.14
138.0774 C5H8N5+ 1 138.0774 -0.08
142.0723 C4H8N5O+ 1 142.0723 -0.33
168.0883 C6H10N5O+ 1 168.088 1.69
170.1036 C6H12N5O+ 1 170.1036 -0.51
212.1502 C9H18N5O+ 1 212.1506 -1.92
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
57.0447 2072765.3 142
58.0287 331181.6 22
68.0243 4633262.1 318
69.0083 4218746.9 290
71.0603 1381180.1 95
75.0553 3574987.2 246
82.0399 168093.6 11
83.024 504887.6 34
85.0509 132459.2 9
85.076 1592144.7 109
86.0349 2407357.7 165
96.0556 3748825.7 258
97.0397 1228866.5 84
99.0666 277847.1 19
100.0506 10245640.4 705
113.0822 207369.7 14
114.0662 3603221 248
128.0818 3266022 224
138.0774 781414.6 53
142.0723 4768282.3 328
168.0883 192183.5 13
170.1036 14510622.5 999
212.1502 717383 49
//
