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MassBank Record: MSBNK-Eawag-EQ329604

Benproperine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ329604
RECORD_TITLE: Benproperine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-005c-9600000000-f3c7590d078f40b900d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 1.15
  58.0652 C3H8N+ 1 58.0651 0.76
  65.0386 C5H5+ 1 65.0386 -0.25
  67.0542 C5H7+ 1 67.0542 -0.1
  69.0699 C5H9+ 1 69.0699 -0.24
  70.0651 C4H8N+ 1 70.0651 -0.22
  72.0807 C4H10N+ 1 72.0808 -0.36
  77.0384 C6H5+ 1 77.0386 -1.9
  79.0543 C6H7+ 1 79.0542 0.42
  82.065 C5H8N+ 1 82.0651 -1.17
  84.0808 C5H10N+ 1 84.0808 0.05
  85.0886 C5H11N+ 1 85.0886 -0.24
  86.0964 C5H12N+ 1 86.0964 -0.3
  91.0542 C7H7+ 1 91.0542 -0.4
  95.0491 C6H7O+ 1 95.0491 -0.64
  96.0808 C6H10N+ 1 96.0808 0.25
  97.0885 C6H11N+ 1 97.0886 -1.14
  98.0964 C6H12N+ 1 98.0964 -0.16
  105.0447 C6H5N2+ 1 105.0447 0.24
  105.0698 C8H9+ 1 105.0699 -1.11
  107.0491 C7H7O+ 1 107.0491 0.08
  110.0965 C7H12N+ 1 110.0964 0.22
  111.1042 C7H13N+ 1 111.1043 -0.28
  112.1121 C7H14N+ 1 112.1121 -0.05
  115.0542 C9H7+ 1 115.0542 -0.14
  116.0619 C9H8+ 1 116.0621 -0.96
  117.0698 C9H9+ 1 117.0699 -1
  119.0491 C8H7O+ 1 119.0491 -0.68
  119.0855 C9H11+ 1 119.0855 -0.22
  124.1121 C8H14N+ 1 124.1121 0.6
  126.1277 C8H16N+ 1 126.1277 -0.13
  129.0699 C10H9+ 1 129.0699 0.18
  131.0856 C10H11+ 1 131.0855 0.25
  132.0566 C9H8O+ 1 132.057 -2.62
  141.0699 C11H9+ 1 141.0699 0.09
  147.0805 C10H11O+ 1 147.0804 0.19
  152.0621 C12H8+ 1 152.0621 0.05
  153.0698 C12H9+ 1 153.0699 -0.44
  154.0777 C12H10+ 1 154.0777 -0.01
  155.0855 C12H11+ 1 155.0855 -0.04
  165.0699 C13H9+ 1 165.0699 0.32
  166.0777 C13H10+ 1 166.0777 0.23
  167.0854 C13H11+ 1 167.0855 -0.64
  168.0572 C12H8O+ 1 168.057 1.51
  176.107 C11H14NO+ 1 176.107 -0.23
  177.1149 C11H15NO+ 1 177.1148 0.36
  181.0647 C13H9O+ 1 181.0648 -0.67
  182.0731 C13H10O+ 1 182.0726 2.93
  183.0805 C13H11O+ 1 183.0804 0.43
  193.0761 C13H9N2+ 1 193.076 0.18
  310.2165 C21H28NO+ 1 310.2165 0
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  56.0495 752701.4 1
  58.0652 26545686 63
  65.0386 2415227 5
  67.0542 4673114 11
  69.0699 51495128 123
  70.0651 38980732 93
  72.0807 13844144 33
  77.0384 465294.4 1
  79.0543 4695591.5 11
  82.065 1233009.8 2
  84.0808 230856352 553
  85.0886 85917416 206
  86.0964 118198416 283
  91.0542 368999712 885
  95.0491 1988995.2 4
  96.0808 5805735.5 13
  97.0885 575014.6 1
  98.0964 18479110 44
  105.0447 506342.7 1
  105.0698 610212.9 1
  107.0491 65887808 158
  110.0965 588370.1 1
  111.1042 5381501.5 12
  112.1121 8502590 20
  115.0542 714055.4 1
  116.0619 477538.3 1
  117.0698 1231286.8 2
  119.0491 1773518.4 4
  119.0855 29083352 69
  124.1121 16490343 39
  126.1277 416398240 999
  129.0699 4281043.5 10
  131.0856 8023437.5 19
  132.0566 598486.4 1
  141.0699 3249172.5 7
  147.0805 12056336 28
  152.0621 4935571 11
  153.0698 5952431.5 14
  154.0777 1242100.2 2
  155.0855 18968514 45
  165.0699 28944178 69
  166.0777 2067601.1 4
  167.0854 2660181.8 6
  168.0572 1449195 3
  176.107 1400330.6 3
  177.1149 635693.9 1
  181.0647 3818351.2 9
  182.0731 711431.8 1
  183.0805 37102368 89
  193.0761 5938301.5 14
  310.2165 6563600.5 15
//

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