ACCESSION: MSBNK-Eawag-EQ329602
RECORD_TITLE: Benproperine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, 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 3296

CH$NAME: Benproperine
CH$NAME: 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₇NO
CH$EXACT_MASS: 309.20926
CH$SMILES: CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3
CH$IUPAC: InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3
CH$LINK: CAS 2156-27-6
CH$LINK: KEGG D07512
CH$LINK: PUBCHEM CID:2326
CH$LINK: INCHIKEY JTUQXGZRVLWBCR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2236
CH$LINK: COMPTOX DTXSID10862853

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 8.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 310.2167
MS$FOCUSED_ION: PRECURSOR_M/Z 310.2165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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$SPLASH: splash10-03di-0209000000-42ab4ecc1f5325283407
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0807 C5H10N+ 1 84.0808 -1.5
  85.0886 C5H11N+ 1 85.0886 -0.01
  86.0964 C5H12N+ 1 86.0964 -0.18
  91.0541 C7H7+ 1 91.0542 -1.06
  107.0491 C7H7O+ 1 107.0491 -0.11
  112.1119 C7H14N+ 1 112.1121 -1.39
  119.0855 C9H11+ 1 119.0855 0.11
  126.1277 C8H16N+ 1 126.1277 0.11
  131.0856 C10H11+ 1 131.0855 0.56
  147.0805 C10H11O+ 1 147.0804 0.26
  183.0807 C13H11O+ 1 183.0804 1.19
  310.2165 C21H28NO+ 1 310.2165 0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  84.0807 10281006 7
  85.0886 19720444 14
  86.0964 27976006 21
  91.0541 16856600 12
  107.0491 14759197 11
  112.1119 4080543.2 3
  119.0855 13155629 9
  126.1277 306679936 231
  131.0856 1709928.1 1
  147.0805 8853774 6
  183.0807 1585296.1 1
  310.2165 1325625856 999
//