ACCESSION: MSBNK-Eawag-EA015707
RECORD_TITLE: Atraton; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0gb9-9600000000-63c41836bf1d60e3d06b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 -0.96
58.0287 C2H4NO+ 1 58.0287 0
68.0243 C2H2N3+ 1 68.0243 -0.2
69.0083 C2HN2O+ 1 69.0083 0.01
71.0604 C3H7N2+ 1 71.0604 -0.07
75.0553 C2H7N2O+ 1 75.0553 0.28
82.04 C3H4N3+ 1 82.04 0.32
83.024 C3H3N2O+ 1 83.024 -0.35
85.0761 C4H9N2+ 1 85.076 0.77
86.0349 C2H4N3O+ 1 86.0349 0.49
96.0556 C4H6N3+ 1 96.0556 -0.45
97.0397 C4H5N2O+ 1 97.0396 1.14
99.0662 C3H7N4+ 1 99.0665 -3.05
100.0506 C3H6N3O+ 1 100.0505 0.22
114.0662 C4H8N3O+ 1 114.0662 0.19
128.0819 C5H10N3O+ 1 128.0818 0.64
138.0778 C5H8N5+ 1 138.0774 2.96
142.0723 C4H8N5O+ 1 142.0723 -0.19
170.1035 C6H12N5O+ 1 170.1036 -0.8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
57.0447 3703921.5 298
58.0287 822994.4 66
68.0243 7928806.7 638
69.0083 5536848.6 445
71.0604 1534107 123
75.0553 3881046.7 312
82.04 584290.4 47
83.024 775278.5 62
85.0761 1445939.2 116
86.0349 3027166.2 243
96.0556 2974066.3 239
97.0397 1203116.3 96
99.0662 264971.9 21
100.0506 12407521 999
114.0662 1903924.6 153
128.0819 2405185.9 193
138.0778 382415.6 30
142.0723 3349794.1 269
170.1035 3175116.7 255
//
