ACCESSION: MSBNK-Eawag-EQ369201
RECORD_TITLE: Nortriptyline; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3692

CH$NAME: Nortriptyline
CH$NAME: 3-(5,6-dihydrodibenzo[2,1-b:2`,1`-f][7]annulen-11-ylidene)-N-methylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₁N
CH$EXACT_MASS: 263.16740
CH$SMILES: CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
CH$IUPAC: InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
CH$LINK: CAS 72-69-5
CH$LINK: CHEBI 7640
CH$LINK: KEGG C07274
CH$LINK: PUBCHEM CID:4543
CH$LINK: INCHIKEY PHVGLTMQBUFIQQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4384
CH$LINK: COMPTOX DTXSID9023384

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 264.1741
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1747
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-03di-0090000000-4c40cb3ec4df8809981e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.94
  91.0542 C7H7+ 1 91.0542 -0.29
  105.0699 C8H9+ 1 105.0699 -0.06
  117.0698 C9H9+ 1 117.0699 -0.31
  129.0695 C10H9+ 1 129.0699 -3.15
  141.0696 C11H9+ 1 141.0699 -1.61
  155.0855 C12H11+ 1 155.0855 -0.17
  178.0771 C14H10+ 1 178.0777 -3.49
  179.0855 C14H11+ 1 179.0855 -0.37
  191.0855 C15H11+ 1 191.0855 -0.3
  193.1011 C15H13+ 1 193.1012 -0.29
  205.1008 C16H13+ 1 205.1012 -1.89
  207.1167 C16H15+ 1 207.1168 -0.71
  218.1086 C17H14+ 1 218.109 -1.75
  233.1325 C18H17+ 1 233.1325 0.27
  264.1746 C19H22N+ 1 264.1747 -0.14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.065 8247352 7
  91.0542 46900644 41
  105.0699 45654332 40
  117.0698 45329000 39
  129.0695 2317725.5 2
  141.0696 1831870.2 1
  155.0855 13193730 11
  178.0771 2488529.8 2
  179.0855 3647407 3
  191.0855 17735444 15
  193.1011 1321221.5 1
  205.1008 2253736.2 1
  207.1167 1834088.1 1
  218.1086 1794266 1
  233.1325 308760288 271
  264.1746 1134125184 999
//