ACCESSION: MSBNK-Eawag-EQ329606
RECORD_TITLE: Benproperine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-000x-9300000000-c669606334ffc9648c70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 3.19
  55.0543 C4H7+ 1 55.0542 0.79
  56.0495 C3H6N+ 1 56.0495 0.97
  57.0574 C3H7N+ 1 57.0573 2.09
  58.0652 C3H8N+ 1 58.0651 0.76
  65.0386 C5H5+ 1 65.0386 0.36
  67.0542 C5H7+ 1 67.0542 0.2
  67.9893 C3O2+ 1 67.9893 0.73
  68.0495 C4H6N+ 1 68.0495 0.65
  69.0699 C5H9+ 1 69.0699 0.05
  70.0651 C4H8N+ 1 70.0651 0.06
  72.0808 C4H10N+ 1 72.0808 0.2
  77.0386 C6H5+ 1 77.0386 0.04
  79.0542 C6H7+ 1 79.0542 0.04
  82.0652 C5H8N+ 1 82.0651 0.54
  83.073 C5H9N+ 1 83.073 0.59
  84.0808 C5H10N+ 1 84.0808 0.17
  85.0886 C5H11N+ 1 85.0886 0.11
  86.0964 C5H12N+ 1 86.0964 0.05
  91.0542 C7H7+ 1 91.0542 -0.07
  94.0651 C6H8N+ 1 94.0651 0.15
  95.0492 C6H7O+ 1 95.0491 0.3
  96.0808 C6H10N+ 1 96.0808 0.04
  98.0965 C6H12N+ 1 98.0964 0.45
  103.0542 C8H7+ 1 103.0542 -0.16
  105.0448 C6H5N2+ 1 105.0447 0.62
  105.0699 C8H9+ 1 105.0699 0.22
  107.0492 C7H7O+ 1 107.0491 0.55
  110.0965 C7H12N+ 1 110.0964 0.31
  111.1044 C7H13N+ 1 111.1043 1.16
  112.1121 C7H14N+ 1 112.1121 0.48
  115.0542 C9H7+ 1 115.0542 -0.14
  116.0621 C9H8+ 1 116.0621 0.67
  117.0699 C9H9+ 1 117.0699 -0.14
  119.0493 C8H7O+ 1 119.0491 1.59
  119.0854 C9H11+ 1 119.0855 -0.73
  124.1121 C8H14N+ 1 124.1121 0.6
  126.1278 C8H16N+ 1 126.1277 0.27
  127.0545 C10H7+ 1 127.0542 1.84
  128.062 C10H8+ 1 128.0621 -0.01
  129.0699 C10H9+ 1 129.0699 -0.05
  131.0488 C9H7O+ 1 131.0491 -2.38
  131.0857 C10H11+ 1 131.0855 1.4
  132.0571 C9H8O+ 1 132.057 0.79
  139.0542 C11H7+ 1 139.0542 -0.34
  141.0699 C11H9+ 1 141.0699 -0.05
  145.0649 C10H9O+ 1 145.0648 0.47
  152.0621 C12H8+ 1 152.0621 0.25
  153.07 C12H9+ 1 153.0699 0.48
  154.0778 C12H10+ 1 154.0777 0.31
  155.0606 C10H7N2+ 1 155.0604 1.45
  155.0855 C12H11+ 1 155.0855 -0.17
  163.0545 C13H7+ 1 163.0542 1.55
  164.0621 C13H8+ 1 164.0621 0.36
  165.07 C13H9+ 1 165.0699 0.5
  166.0778 C13H10+ 1 166.0777 0.53
  168.0569 C12H8O+ 1 168.057 -0.16
  169.0649 C12H9O+ 1 169.0648 0.76
  176.1069 C11H14NO+ 1 176.107 -0.34
  181.0649 C13H9O+ 1 181.0648 0.32
  182.0727 C13H10O+ 1 182.0726 0.68
  183.0804 C13H11O+ 1 183.0804 -0.06
  193.0762 C13H9N2+ 1 193.076 1.06
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  53.0024 2244788 8
  55.0543 347251.2 1
  56.0495 3081863.2 11
  57.0574 1295757.2 4
  58.0652 13259998 47
  65.0386 10843001 38
  67.0542 3716636.8 13
  67.9893 520586.7 1
  68.0495 389794.5 1
  69.0699 23933776 85
  70.0651 33573800 120
  72.0808 4729625.5 16
  77.0386 3862349.5 13
  79.0542 11214612 40
  82.0652 1400702.9 5
  83.073 415040.5 1
  84.0808 167597056 600
  85.0886 9207943 32
  86.0964 37395176 133
  91.0542 278954368 999
  94.0651 328266.8 1
  95.0492 12431459 44
  96.0808 12751417 45
  98.0965 5355761.5 19
  103.0542 704756.9 2
  105.0448 6049963 21
  105.0699 440346.3 1
  107.0492 20710290 74
  110.0965 588782.4 2
  111.1044 2594821.5 9
  112.1121 2244987.2 8
  115.0542 10509483 37
  116.0621 1818134.9 6
  117.0699 2098971 7
  119.0493 341975.6 1
  119.0854 1711647.1 6
  124.1121 6742267.5 24
  126.1278 26058586 93
  127.0545 563379.8 2
  128.062 6271723 22
  129.0699 6363978 22
  131.0488 945782.9 3
  131.0857 1109843.1 3
  132.0571 1653263.1 5
  139.0542 572276.1 2
  141.0699 5668188 20
  145.0649 2081252.1 7
  152.0621 20931312 74
  153.07 19130950 68
  154.0778 8245144 29
  155.0606 2431967.5 8
  155.0855 12165772 43
  163.0545 410519.4 1
  164.0621 1630687 5
  165.07 73015728 261
  166.0778 2712675 9
  168.0569 5631022.5 20
  169.0649 1139859.9 4
  176.1069 593904.1 2
  181.0649 10300776 36
  182.0727 2874709.8 10
  183.0804 2927084.5 10
  193.0762 1175965.2 4
//