ACCESSION: MSBNK-Eawag-EQ331704
RECORD_TITLE: Maprotiline; 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 3317

CH$NAME: Maprotiline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₃N
CH$EXACT_MASS: 277.18305
CH$SMILES: CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24
CH$IUPAC: InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
CH$LINK: CAS 10262-69-8
CH$LINK: KEGG C07107
CH$LINK: PUBCHEM CID:4011
CH$LINK: INCHIKEY QSLMDECMDJKHMQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3871
CH$LINK: COMPTOX DTXSID7045029

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 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 278.1906
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
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$SPLASH: splash10-00kf-1940000000-176ec01fb7ad9b4a11ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.59
  65.0386 C5H5+ 1 65.0386 0.67
  67.0543 C5H7+ 1 67.0542 1.69
  69.0699 C5H9+ 1 69.0699 0.19
  70.0651 C4H8N+ 1 70.0651 -0.08
  72.0807 C4H10N+ 1 72.0808 -0.63
  79.0543 C6H7+ 1 79.0542 0.55
  91.0542 C7H7+ 1 91.0542 -0.18
  103.0543 C8H7+ 1 103.0542 0.61
  105.0699 C8H9+ 1 105.0699 0.32
  115.0542 C9H7+ 1 115.0542 -0.14
  116.062 C9H8+ 1 116.0621 -0.01
  117.0699 C9H9+ 1 117.0699 -0.23
  119.0854 C9H11+ 1 119.0855 -0.64
  128.062 C10H8+ 1 128.0621 -0.25
  129.0698 C10H9+ 1 129.0699 -0.28
  131.0856 C10H11+ 1 131.0855 0.25
  141.0698 C11H9+ 1 141.0699 -0.33
  143.0856 C11H11+ 1 143.0855 0.65
  153.0699 C12H9+ 1 153.0699 0.09
  154.0778 C12H10+ 1 154.0777 0.38
  155.061 C10H7N2+ 1 155.0604 3.9
  155.0855 C12H11+ 1 155.0855 -0.43
  156.0934 C12H12+ 1 156.0934 0.57
  165.0699 C13H9+ 1 165.0699 -0.16
  167.0855 C13H11+ 1 167.0855 0.08
  169.1012 C13H13+ 1 169.1012 0.2
  176.0623 C14H8+ 1 176.0621 1.58
  178.0777 C14H10+ 1 178.0777 0.05
  179.0855 C14H11+ 1 179.0855 -0.09
  189.0695 C15H9+ 1 189.0699 -2.1
  190.0775 C15H10+ 1 190.0777 -0.96
  191.0856 C15H11+ 1 191.0855 0.17
  192.0935 C15H12+ 1 192.0934 0.67
  193.1012 C15H13+ 1 193.1012 0.02
  202.0771 C16H10+ 1 202.0777 -3.03
  203.0854 C16H11+ 1 203.0855 -0.67
  204.0935 C16H12+ 1 204.0934 0.68
  205.1013 C16H13+ 1 205.1012 0.5
  206.1093 C16H14+ 1 206.109 1.49
  215.0854 C17H11+ 1 215.0855 -0.64
  217.1013 C17H13+ 1 217.1012 0.52
  218.1092 C17H14+ 1 218.109 0.82
  219.1169 C17H15+ 1 219.1168 0.38
  232.1248 C18H16+ 1 232.1247 0.72
  247.1482 C19H19+ 1 247.1481 0.5
  250.1591 C18H20N+ 1 250.159 0.34
  278.1909 C20H24N+ 1 278.1903 1.88
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  58.0652 857468.1 2
  65.0386 1716690.2 4
  67.0543 571759.1 1
  69.0699 2128439.5 5
  70.0651 17973064 50
  72.0807 10136755 28
  79.0543 1443400.2 4
  91.0542 196730368 550
  103.0543 1700413.6 4
  105.0699 18667084 52
  115.0542 24642964 69
  116.062 1323506.8 3
  117.0699 247117728 691
  119.0854 5389730.5 15
  128.062 10578977 29
  129.0698 24800796 69
  131.0856 75070888 210
  141.0698 92993968 260
  143.0856 26911154 75
  153.0699 840613.7 2
  154.0778 5629136.5 15
  155.061 527706.5 1
  155.0855 9296975 26
  156.0934 449584.7 1
  165.0699 1940899.2 5
  167.0855 1652022 4
  169.1012 53273396 149
  176.0623 552192.8 1
  178.0777 206592288 578
  179.0855 18954292 53
  189.0695 3120759.2 8
  190.0775 6582713 18
  191.0856 356753120 999
  192.0935 618407.1 1
  193.1012 53740500 150
  202.0771 3020644.2 8
  203.0854 12882061 36
  204.0935 67311744 188
  205.1013 41963024 117
  206.1093 684329.1 1
  215.0854 488783 1
  217.1013 8107501.5 22
  218.1092 9963968 27
  219.1169 324388640 908
  232.1248 2289236.8 6
  247.1482 745152.1 2
  250.1591 89679784 251
  278.1909 4471449.5 12
//