ACCESSION: MSBNK-Athens_Univ-AU255006
RECORD_TITLE: 2-Hydroxyatrazine; LC-ESI-QTOF; MS2; CE: Ramp 17.9-26.9 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2550
CH$NAME: 2-Hydroxyatrazine
CH$NAME: CID 16553
CH$NAME: 2-(ethylamino)-6-(propan-2-ylamino)-1H-1,3,5-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H15N5O
CH$EXACT_MASS: 197.1276601
CH$SMILES: CCNC1=NC(O)=NC(NC(C)C)=N1
CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
CH$LINK: CAS
2163-68-0
CH$LINK: CHEBI
18316
CH$LINK: KEGG
C06552
CH$LINK: INCHIKEY
NFMIMWNQWAWNDW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15693
CH$LINK: COMPTOX
DTXSID6037807
CH$LINK: PUBCHEM
CID:135398733
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.9-26.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.743 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 198.1354
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1349
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-052k-3900000000-b5a33b40096d27e1778e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0242 C2H2N3+ 2 68.0243 -1.74
69.0081 C2HN2O+ 1 69.0083 -4.05
71.06 C3H7N2+ 1 71.0604 -5.42
85.0508 C2H5N4+ 2 85.0509 -0.81
86.0349 C2H4N3O+ 1 86.0349 0.63
87.038 C[13]CH4N3O+ 1 87.0388 -8.54
96.0561 C4H6N3+ 2 96.0556 5.38
97.0402 C4H5N2O+ 2 97.0396 5.69
98.0436 C3[13]CH5N2O+ 1 98.0435 0.75
113.084 C6H11NO+ 2 113.0835 4.24
114.0682 C4H8N3O+ 1 114.0662 17.72
115.0705 C3[13]CH8N3O+ 1 115.0701 3.53
128.0571 C3H6N5O+ 1 128.0567 3.55
128.0825 C5H10N3O+ 1 128.0818 5.11
138.0781 C7H10N2O+ 2 138.0788 -4.45
139.0621 C5H7N4O+ 1 139.0614 4.87
156.0881 C5H10N5O+ 1 156.088 0.54
157.0908 C4[13]CH10N5O+ 1 157.0919 -6.97
198.1351 C8H16N5O+ 1 198.1349 0.96
199.1381 C7[13]CH16N5O+ 1 199.1388 -3.54
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
68.0242 3660 6
69.0081 111092 187
71.06 43076 72
85.0508 5992 10
86.0349 362504 610
87.038 6332 10
96.0561 6132 10
97.0402 100144 168
98.0436 3196 5
113.084 8668 14
114.0682 191228 322
115.0705 7284 12
128.0571 14940 25
128.0825 24364 41
138.0781 3452 5
139.0621 3120 5
156.0881 562988 948
157.0908 32024 53
198.1351 592812 999
199.1381 49388 83
//
