MassBank Record: MSBNK-Eawag-EA270459
ACCESSION: MSBNK-Eawag-EA270459
RECORD_TITLE: 3,5,6-Trichloro-2-pyridinol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 2704
CH$NAME: 3,5,6-Trichloro-2-pyridinol
CH$NAME: 3,5,6-trichloro-1H-pyridin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H2Cl3NO
CH$EXACT_MASS: 196.9202
CH$SMILES: ClC(NC(=O)C=1Cl)=C(Cl)C1
CH$IUPAC: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)
CH$LINK: CAS
6515-38-4
CH$LINK: PUBCHEM
CID:23017
CH$LINK: INCHIKEY
WCYYAQFQZQEUEN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21541
CH$LINK: COMPTOX
DTXSID7038317
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 9.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 195.9132
MS$FOCUSED_ION: PRECURSOR_M/Z 195.9129
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: splash10-0002-0900000000-446f93186467bb80f954
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
195.9128 C5HCl3NO- 1 195.9129 -0.41
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
195.9128 1609156.3 999
//
