ACCESSION: MSBNK-Eawag-EQ329605
RECORD_TITLE: Benproperine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-000x-9400000000-ecde0e06639c0c7dfea4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.08
  57.0574 C3H7N+ 1 57.0573 1.74
  58.0652 C3H8N+ 1 58.0651 0.76
  65.0386 C5H5+ 1 65.0386 -0.25
  67.0542 C5H7+ 1 67.0542 0.05
  67.9893 C3O2+ 1 67.9893 0.43
  68.0495 C4H6N+ 1 68.0495 0.8
  69.0699 C5H9+ 1 69.0699 -0.1
  70.0651 C4H8N+ 1 70.0651 -0.22
  72.0808 C4H10N+ 1 72.0808 0.06
  77.0385 C6H5+ 1 77.0386 -0.47
  79.0542 C6H7+ 1 79.0542 0.04
  82.065 C5H8N+ 1 82.0651 -1.17
  84.0808 C5H10N+ 1 84.0808 0.05
  85.0886 C5H11N+ 1 85.0886 -0.36
  86.0964 C5H12N+ 1 86.0964 -0.07
  91.0542 C7H7+ 1 91.0542 -0.18
  94.0651 C6H8N+ 1 94.0651 -0.17
  95.0491 C6H7O+ 1 95.0491 -0.22
  96.0808 C6H10N+ 1 96.0808 0.15
  98.0964 C6H12N+ 1 98.0964 0.14
  103.0542 C8H7+ 1 103.0542 -0.26
  105.0448 C6H5N2+ 1 105.0447 0.53
  105.0698 C8H9+ 1 105.0699 -0.35
  107.0492 C7H7O+ 1 107.0491 0.18
  110.0965 C7H12N+ 1 110.0964 0.31
  111.1042 C7H13N+ 1 111.1043 -0.28
  112.1121 C7H14N+ 1 112.1121 0.04
  115.0542 C9H7+ 1 115.0542 -0.06
  116.062 C9H8+ 1 116.0621 -0.53
  117.0698 C9H9+ 1 117.0699 -0.91
  119.0492 C8H7O+ 1 119.0491 0.75
  119.0856 C9H11+ 1 119.0855 0.36
  124.1121 C8H14N+ 1 124.1121 0.19
  126.1277 C8H16N+ 1 126.1277 0.11
  128.0619 C10H8+ 1 128.0621 -1.11
  129.0699 C10H9+ 1 129.0699 0.1
  131.0856 C10H11+ 1 131.0855 0.25
  132.057 C9H8O+ 1 132.057 0.26
  141.0698 C11H9+ 1 141.0699 -0.69
  145.0649 C10H9O+ 1 145.0648 0.61
  147.0804 C10H11O+ 1 147.0804 -0.01
  152.0621 C12H8+ 1 152.0621 0.25
  153.0699 C12H9+ 1 153.0699 0.15
  154.0778 C12H10+ 1 154.0777 0.51
  155.0604 C10H7N2+ 1 155.0604 0.16
  155.0855 C12H11+ 1 155.0855 0.02
  164.0621 C13H8+ 1 164.0621 0.29
  165.0699 C13H9+ 1 165.0699 0.32
  166.0778 C13H10+ 1 166.0777 0.71
  167.0855 C13H11+ 1 167.0855 -0.22
  168.057 C12H8O+ 1 168.057 0.14
  169.0645 C12H9O+ 1 169.0648 -1.72
  176.1071 C11H14NO+ 1 176.107 0.57
  181.0647 C13H9O+ 1 181.0648 -0.28
  182.0727 C13H10O+ 1 182.0726 0.18
  183.0805 C13H11O+ 1 183.0804 0.43
  193.0761 C13H9N2+ 1 193.076 0.13
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  56.0495 731032.1 1
  57.0574 728121.2 1
  58.0652 21922774 56
  65.0386 7749273 19
  67.0542 6090429.5 15
  67.9893 410302.4 1
  68.0495 584016.7 1
  69.0699 50981628 130
  70.0651 43815804 112
  72.0808 10946847 28
  77.0385 2244429.2 5
  79.0542 10413073 26
  82.065 2244481.2 5
  84.0808 246371200 632
  85.0886 33986032 87
  86.0964 82093976 210
  91.0542 389212896 999
  94.0651 473755.2 1
  95.0491 6550243.5 16
  96.0808 10627985 27
  98.0964 14053397 36
  103.0542 640528.2 1
  105.0448 3980455.5 10
  105.0698 1407074.6 3
  107.0492 45354696 116
  110.0965 1218661.8 3
  111.1042 5807183.5 14
  112.1121 4895037 12
  115.0542 5662842.5 14
  116.062 1288729.1 3
  117.0698 1909227.5 4
  119.0492 1789879.2 4
  119.0856 7651354 19
  124.1121 15816671 40
  126.1277 132430296 339
  128.0619 2027062.9 5
  129.0699 6163715 15
  131.0856 4392632.5 11
  132.057 1602847.4 4
  141.0698 5362198 13
  145.0649 1156723.8 2
  147.0804 2698505.8 6
  152.0621 14041013 36
  153.0699 15618674 40
  154.0778 5078098.5 13
  155.0604 1413527.8 3
  155.0855 26979642 69
  164.0621 455925.7 1
  165.0699 66867100 171
  166.0778 4271175 10
  167.0855 1486752.6 3
  168.057 3952572.5 10
  169.0645 732218 1
  176.1071 1615952.8 4
  181.0647 8748230 22
  182.0727 3113378.8 7
  183.0805 15741969 40
  193.0761 5164288 13
//