ACCESSION: MSBNK-Eawag-EQ327302
RECORD_TITLE: Pramoxine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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 3273

CH$NAME: Pramoxine
CH$NAME: 4-[3-(4-butoxyphenoxy)propyl]morpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₃
CH$EXACT_MASS: 293.19909
CH$SMILES: CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2
CH$IUPAC: InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3
CH$LINK: CAS 637-58-1
CH$LINK: CHEBI 8357
CH$LINK: KEGG C07892
CH$LINK: PUBCHEM CID:4886
CH$LINK: INCHIKEY DQKXQSGTHWVTAD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4717
CH$LINK: COMPTOX DTXSID8040692

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 294.206
MS$FOCUSED_ION: PRECURSOR_M/Z 294.2064
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$SPLASH: splash10-0006-0290000000-4c336a718a063e0c4bd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0599 C4H8NO+ 1 86.06 -2.1
  88.0756 C4H10NO+ 1 88.0757 -0.46
  100.0756 C5H10NO+ 1 100.0757 -1
  102.0913 C5H12NO+ 1 102.0913 -0.59
  123.0439 C7H7O2+ 1 123.0441 -1.27
  126.0914 C7H12NO+ 1 126.0913 0.16
  128.1069 C7H14NO+ 1 128.107 -0.71
  151.0753 C9H11O2+ 1 151.0754 -0.24
  179.1065 C11H15O2+ 1 179.1067 -0.59
  207.1379 C13H19O2+ 1 207.138 -0.22
  238.1434 C13H20NO3+ 1 238.1438 -1.68
  294.2062 C17H28NO3+ 1 294.2064 -0.51
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  86.0599 3300697 2
  88.0756 14916033 10
  100.0756 121212328 81
  102.0913 3278351.8 2
  123.0439 7855747 5
  126.0914 1604603 1
  128.1069 191021712 128
  151.0753 76317560 51
  179.1065 15659727 10
  207.1379 13032758 8
  238.1434 3511747 2
  294.2062 1482954880 999
//