MassBank Record: MSBNK-Eawag-EQ014254
ACCESSION: MSBNK-Eawag-EQ014254
RECORD_TITLE: Propazine-2-hydroxy; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 210.1358
MS$FOCUSED_ION: PRECURSOR_M/Z 210.136
MS$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: splash10-001i-9200000000-b3b56e1352c7c1f9f916
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0302 C3H3N2- 1 67.0302 0.87
81.0458 C4H5N2- 1 81.0458 -0.27
83.0615 C4H7N2- 1 83.0615 0.58
84.0203 C2H2N3O- 1 84.0203 -0.06
125.0833 C5H9N4- 1 125.0833 0.4
126.0421 C3H4N5O- 1 126.0421 -0.26
168.0892 C6H10N5O- 1 168.0891 0.45
194.1047 C8H12N5O- 1 194.1047 -0.12
210.1362 C9H16N5O- 1 210.136 0.7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
67.0302 1764129.9 37
81.0458 208143.3 4
83.0615 47352928 999
84.0203 530345.8 11
125.0833 7704847.5 162
126.0421 695217.1 14
168.0892 5460365 115
194.1047 70636.9 1
210.1362 1018503.6 21
//