MassBank Record: MSBNK-Eawag-EA032501
ACCESSION: MSBNK-Eawag-EA032501
RECORD_TITLE: 3-Phenoxybenzylalcohol; LC-ESI-ITFT; MS2; CE: 35%; 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 325
CH$NAME: 3-Phenoxybenzylalcohol
CH$NAME: Benzenemethanol, 3-phenoxy-
CH$NAME: (3-phenoxyphenyl)methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H12O2
CH$EXACT_MASS: 200.0837
CH$SMILES: c1(Oc2ccccc2)cc(ccc1)CO
CH$IUPAC: InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
CH$LINK: CAS
13826-35-2
CH$LINK: PUBCHEM
CID:26295
CH$LINK: INCHIKEY
KGANAERDZBAECK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
24499
CH$LINK: COMPTOX
DTXSID7027756
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 35 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 162.9913
MS$FOCUSED_ION: PRECURSOR_M/Z 201.091
MS$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$SPLASH: splash10-001i-0900000000-ae500ba0c4f0e617d263
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
171.0802 C12H11O+ 1 171.0804 -1.24
183.0801 C13H11O+ 1 183.0804 -1.65
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
171.0802 6747.6 217
183.0801 31015.5 999
//
system version 2.2.6-SNAPSHOT