ACCESSION: MSBNK-Eawag-EQ331703
RECORD_TITLE: Maprotiline; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 8.5 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$SPLASH: splash10-0gb9-1690000000-32657b0912154e5e6eb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.1
  69.0699 C5H9+ 1 69.0699 0.05
  70.0651 C4H8N+ 1 70.0651 -0.65
  72.0808 C4H10N+ 1 72.0808 -0.22
  91.0542 C7H7+ 1 91.0542 -0.18
  105.0699 C8H9+ 1 105.0699 0.22
  115.0542 C9H7+ 1 115.0542 -0.67
  117.0698 C9H9+ 1 117.0699 -0.31
  119.0855 C9H11+ 1 119.0855 -0.22
  128.0621 C10H8+ 1 128.0621 0.06
  129.0699 C10H9+ 1 129.0699 -0.13
  131.0855 C10H11+ 1 131.0855 0.1
  141.0698 C11H9+ 1 141.0699 -0.33
  143.0856 C11H11+ 1 143.0855 0.65
  154.0775 C12H10+ 1 154.0777 -1.37
  155.0855 C12H11+ 1 155.0855 -0.17
  169.1012 C13H13+ 1 169.1012 0.02
  178.0777 C14H10+ 1 178.0777 -0.12
  179.0855 C14H11+ 1 179.0855 0.02
  189.0698 C15H9+ 1 189.0699 -0.51
  190.0775 C15H10+ 1 190.0777 -0.96
  191.0855 C15H11+ 1 191.0855 -0.09
  193.1012 C15H13+ 1 193.1012 0.07
  203.0846 C16H11+ 1 203.0855 -4.66
  204.0934 C16H12+ 1 204.0934 0.43
  205.1013 C16H13+ 1 205.1012 0.7
  217.1015 C17H13+ 1 217.1012 1.44
  218.1094 C17H14+ 1 218.109 1.73
  219.1169 C17H15+ 1 219.1168 0.47
  232.1254 C18H16+ 1 232.1247 3.22
  247.1482 C19H19+ 1 247.1481 0.3
  250.1591 C18H20N+ 1 250.159 0.3
  278.1904 C20H24N+ 1 278.1903 0.23
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0384 533827.2 1
  69.0699 1889178.8 3
  70.0651 9894391 18
  72.0808 7435793 14
  91.0542 120479680 231
  105.0699 12121423 23
  115.0542 4539467.5 8
  117.0698 246319888 472
  119.0855 10266136 19
  128.0621 1623196.9 3
  129.0699 19226946 36
  131.0855 73360912 140
  141.0698 51018864 97
  143.0856 36555252 70
  154.0775 1186510 2
  155.0855 10427127 19
  169.1012 126051344 241
  178.0777 61139040 117
  179.0855 9018396 17
  189.0698 854070.6 1
  190.0775 630979.1 1
  191.0855 113077576 216
  193.1012 36903244 70
  203.0846 2806661 5
  204.0934 10409728 19
  205.1013 35077676 67
  217.1015 1814775.2 3
  218.1094 4082165 7
  219.1169 392713984 752
  232.1254 1695964.9 3
  247.1482 12517155 23
  250.1591 521031232 999
  278.1904 118023776 226
//