ACCESSION: MSBNK-Eawag-EA015711
RECORD_TITLE: Atraton; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-00di-2910000000-e2da85ef07d5e9210c31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 -0.78
58.0287 C2H4NO+ 1 58.0287 -0.69
68.0243 C2H2N3+ 1 68.0243 0.1
69.0083 C2HN2O+ 1 69.0083 0.16
71.0604 C3H7N2+ 1 71.0604 0.22
75.0553 C2H7N2O+ 1 75.0553 0.01
82.04 C3H4N3+ 1 82.04 0.81
83.0239 C3H3N2O+ 1 83.024 -1.19
85.076 C4H9N2+ 1 85.076 -0.29
86.0349 C2H4N3O+ 1 86.0349 0.37
96.0556 C4H6N3+ 1 96.0556 0.17
97.0397 C4H5N2O+ 1 97.0396 0.21
99.0663 C3H7N4+ 1 99.0665 -1.94
100.0506 C3H6N3O+ 1 100.0505 0.42
113.0822 C4H9N4+ 1 113.0822 0.51
114.0662 C4H8N3O+ 1 114.0662 0.37
128.0819 C5H10N3O+ 1 128.0818 0.33
138.0774 C5H8N5+ 1 138.0774 -0.3
138.1026 C7H12N3+ 1 138.1026 0.19
142.0723 C4H8N5O+ 1 142.0723 -0.04
170.1037 C6H12N5O+ 1 170.1036 0.37
184.1193 C7H14N5O+ 1 184.1193 0.13
212.1506 C9H18N5O+ 1 212.1506 0.02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
57.0447 1133246 24
58.0287 161270.6 3
68.0243 2512106 55
69.0083 2072091.5 45
71.0604 825242.9 18
75.0553 2299300.5 50
82.04 201811.7 4
83.0239 231265.9 5
85.076 1107536.7 24
86.0349 1384034.1 30
96.0556 4203806.3 92
97.0397 930676.2 20
99.0663 146154.8 3
100.0506 6988917.3 153
113.0822 174606 3
114.0662 3958717.2 86
128.0819 3369057.4 73
138.0774 597786.8 13
138.1026 212965.7 4
142.0723 5835831.9 127
170.1037 45583454.6 999
184.1193 177336.2 3
212.1506 11402079.9 249
//
