ACCESSION: MSBNK-Eawag-EQ014204
RECORD_TITLE: Propazine-2-hydroxy; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 142
CH$NAME: Propazine-2-hydroxy
CH$NAME: 1,3,5-Triazin-2(1H)-one, 4,6-bis((1-methylethyl)amino)-
CH$NAME: 2,6-bis(isopropylamino)-1H-s-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H17N5O
CH$EXACT_MASS: 211.14331
CH$SMILES: n(c(nc1NC(C)C)O)c(n1)NC(C)C
CH$IUPAC: InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)
CH$LINK: CAS
7374-53-0
CH$LINK: INCHIKEY
RUOTUMSRCIMLJK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
22289
CH$LINK: COMPTOX
DTXSID40224061
CH$LINK: PUBCHEM
CID:135461611
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.1505
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-004i-3900000000-3dd092ba9e0e6cc14095
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.17
58.0651 C3H8N+ 1 58.0651 -0.27
60.0556 CH6N3+ 1 60.0556 -0.39
68.0243 C2H2N3+ 1 68.0243 0.24
69.0083 C2HN2O+ 1 69.0083 0.01
85.0509 C2H5N4+ 1 85.0509 0.44
85.076 C4H9N2+ 1 85.076 0.3
86.0349 C2H4N3O+ 1 86.0349 0.02
110.0461 C3H4N5+ 1 110.0461 -0.01
111.0301 C3H3N4O+ 1 111.0301 0.03
111.0553 C5H7N2O+ 1 111.0553 0.28
127.0979 C5H11N4+ 1 127.0978 0.29
128.0567 C3H6N5O+ 1 128.0567 0.11
128.0818 C5H10N3O+ 1 128.0818 -0.38
153.077 C6H9N4O+ 1 153.0771 -0.37
170.1037 C6H12N5O+ 1 170.1036 0.37
212.1507 C9H18N5O+ 1 212.1506 0.58
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
53.0022 697990.9 1
58.0651 1132196.4 1
60.0556 831104.1 1
68.0243 2176175.2 3
69.0083 17660416 26
85.0509 17655378 26
85.076 4003232.2 5
86.0349 293975136 433
110.0461 1732591 2
111.0301 1649176.2 2
111.0553 4290534 6
127.0979 2353055.2 3
128.0567 676930560 999
128.0818 43237284 63
153.077 750042.4 1
170.1037 203962672 301
212.1507 58643684 86
//