ACCESSION: MSBNK-Eawag-EQ329603
RECORD_TITLE: Benproperine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-004i-5902000000-ee6937268e126c92d45d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.59
  67.0543 C5H7+ 1 67.0542 0.65
  69.0699 C5H9+ 1 69.0699 -0.24
  70.0651 C4H8N+ 1 70.0651 -0.22
  72.0807 C4H10N+ 1 72.0808 -0.36
  79.0543 C6H7+ 1 79.0542 0.42
  84.0808 C5H10N+ 1 84.0808 -0.07
  85.0886 C5H11N+ 1 85.0886 -0.01
  86.0964 C5H12N+ 1 86.0964 -0.3
  91.0542 C7H7+ 1 91.0542 -0.29
  98.0964 C6H12N+ 1 98.0964 -0.16
  105.0699 C8H9+ 1 105.0699 0.22
  107.0491 C7H7O+ 1 107.0491 0.08
  111.1044 C7H13N+ 1 111.1043 1.34
  112.112 C7H14N+ 1 112.1121 -0.41
  119.0855 C9H11+ 1 119.0855 -0.06
  124.1121 C8H14N+ 1 124.1121 0.28
  126.1277 C8H16N+ 1 126.1277 -0.05
  128.1433 C8H18N+ 1 128.1434 -0.83
  129.07 C10H9+ 1 129.0699 0.57
  131.0856 C10H11+ 1 131.0855 0.25
  147.0805 C10H11O+ 1 147.0804 0.06
  155.0855 C12H11+ 1 155.0855 -0.17
  165.0698 C13H9+ 1 165.0699 -0.28
  177.1147 C11H15NO+ 1 177.1148 -0.93
  183.0805 C13H11O+ 1 183.0804 0.32
  193.0757 C13H9N2+ 1 193.076 -1.63
  310.2166 C21H28NO+ 1 310.2165 0.09
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.0652 12339929 15
  67.0543 1353162 1
  69.0699 22269392 27
  70.0651 16901628 20
  72.0807 8064030.5 9
  79.0543 1477363.9 1
  84.0808 114943808 141
  85.0886 114684720 140
  86.0964 117920192 144
  91.0542 174851760 214
  98.0964 11251125 13
  105.0699 1376237.9 1
  107.0491 71357680 87
  111.1044 2416738 2
  112.112 10794103 13
  119.0855 60595256 74
  124.1121 9574788 11
  126.1277 812969984 999
  128.1433 1663011.2 2
  129.07 1730634.2 2
  131.0856 9129916 11
  147.0805 26054224 32
  155.0855 3401325.5 4
  165.0698 3692910.2 4
  177.1147 1976299.1 2
  183.0805 23002394 28
  193.0757 1152374.4 1
  310.2166 234409872 288
//