ACCESSION: MSBNK-Eawag-EA032504
RECORD_TITLE: 3-Phenoxybenzylalcohol; 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 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 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 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$SPLASH: splash10-0f89-0900000000-a75d631a8632d9f4b1ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0694 C12H9+ 1 153.0699 -3.24
  171.0811 C12H11O+ 1 171.0804 3.79
  183.0803 C13H11O+ 1 183.0804 -0.72
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  153.0694 4383.4 523
  171.0811 3725 444
  183.0803 8364.6 999
//