ACCESSION: MSBNK-Eawag-EA015713
RECORD_TITLE: Atraton; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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: splash10-0gb9-9600000000-8c5198f79fb47dc71453
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 -1.13
58.0287 C2H4NO+ 1 58.0287 -1.38
68.0243 C2H2N3+ 1 68.0243 -0.2
69.0083 C2HN2O+ 1 69.0083 -0.28
71.0604 C3H7N2+ 1 71.0604 -0.21
75.0553 C2H7N2O+ 1 75.0553 -0.26
82.0399 C3H4N3+ 1 82.04 -0.65
83.024 C3H3N2O+ 1 83.024 -0.11
85.0509 C2H5N4+ 1 85.0509 0.2
85.076 C4H9N2+ 1 85.076 -0.41
86.0349 C2H4N3O+ 1 86.0349 -0.09
96.0556 C4H6N3+ 1 96.0556 -0.25
97.0396 C4H5N2O+ 1 97.0396 -0.4
99.0665 C3H7N4+ 1 99.0665 -0.73
100.0505 C3H6N3O+ 1 100.0505 0.02
114.0662 C4H8N3O+ 1 114.0662 -0.25
128.0818 C5H10N3O+ 1 128.0818 -0.38
138.0773 C5H8N5+ 1 138.0774 -0.81
142.0722 C4H8N5O+ 1 142.0723 -0.68
153.077 C6H9N4O+ 1 153.0771 -0.64
168.0874 C6H10N5O+ 1 168.088 -3.25
170.1036 C6H12N5O+ 1 170.1036 -0.45
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0447 2623861.5 266
58.0287 461507.2 46
68.0243 6162870.8 625
69.0083 4465899.3 453
71.0604 1359908.6 138
75.0553 3361221.5 341
82.0399 336400.6 34
83.024 577792 58
85.0509 253565.2 25
85.076 1040699.9 105
86.0349 2283350.9 231
96.0556 2667488.8 270
97.0396 893219.4 90
99.0665 213676.2 21
100.0505 9836568.1 999
114.0662 1801736.9 182
128.0818 1923628.2 195
138.0773 341150.9 34
142.0722 2204825.5 223
153.077 160145.7 16
168.0874 83042.7 8
170.1036 2510898.9 255
//
