MassBank Record: MSBNK-Eawag-EA027954
ACCESSION: MSBNK-Eawag-EA027954
RECORD_TITLE: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 45%; 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 279
CH$NAME: Atrazine-2-hydroxy
CH$NAME: 2-Hydroxyatrazine
CH$NAME: 2-(ethylamino)-6-(isopropylamino)-1H-s-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H15N5O
CH$EXACT_MASS: 197.1277
CH$SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
CH$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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 196.1211
MS$FOCUSED_ION: PRECURSOR_M/Z 196.1204
MS$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$SPLASH: splash10-0002-1900000000-2c17872516cbb4cbc6a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0614 C4H7N2- 1 83.0615 -0.5
111.0677 C4H7N4- 1 111.0676 0.63
125.0832 C5H9N4- 1 125.0833 -0.96
154.0736 C5H8N5O- 1 154.0734 1.21
168.0885 C6H10N5O- 1 168.0891 -3.41
196.1206 C8H14N5O- 1 196.1204 1.15
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
83.0614 18492.7 291
111.0677 6998.4 110
125.0832 11970.1 188
154.0736 13548.8 213
168.0885 5113.8 80
196.1206 63326.9 999
//