ACCESSION: MSBNK-Eawag-EQ369202
RECORD_TITLE: Nortriptyline; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-06sl-2590000000-be2abd28b2b0f75dd8bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.3
  70.0651 C4H8N+ 1 70.0651 -0.51
  91.0542 C7H7+ 1 91.0542 -0.07
  105.0699 C8H9+ 1 105.0699 0.03
  115.0539 C9H7+ 1 115.0542 -2.84
  117.0698 C9H9+ 1 117.0699 -0.31
  129.0698 C10H9+ 1 129.0699 -0.44
  141.0698 C11H9+ 1 141.0699 -0.4
  155.0855 C12H11+ 1 155.0855 -0.17
  167.0855 C13H11+ 1 167.0855 0.08
  178.0777 C14H10+ 1 178.0777 -0.23
  179.0855 C14H11+ 1 179.0855 -0.26
  191.0855 C15H11+ 1 191.0855 -0.14
  192.0933 C15H12+ 1 192.0934 -0.48
  193.1012 C15H13+ 1 193.1012 0.38
  202.0775 C16H10+ 1 202.0777 -0.95
  203.0851 C16H11+ 1 203.0855 -2.1
  204.0935 C16H12+ 1 204.0934 0.63
  205.1013 C16H13+ 1 205.1012 0.5
  207.1169 C16H15+ 1 207.1168 0.45
  217.1013 C17H13+ 1 217.1012 0.66
  218.109 C17H14+ 1 218.109 0.17
  231.117 C18H15+ 1 231.1168 0.62
  233.1325 C18H17+ 1 233.1325 0.06
  264.1747 C19H22N+ 1 264.1747 0.09
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0542 632443.4 1
  70.0651 32309412 67
  91.0542 207317856 435
  105.0699 184635392 387
  115.0539 1666872.2 3
  117.0698 168081408 352
  129.0698 13801962 28
  141.0698 6337366.5 13
  155.0855 55957480 117
  167.0855 640932.9 1
  178.0777 12440219 26
  179.0855 16966992 35
  191.0855 85040848 178
  192.0933 2298506 4
  193.1012 5278970.5 11
  202.0775 906359 1
  203.0851 773082.4 1
  204.0935 6472519 13
  205.1013 30283088 63
  207.1169 9783850 20
  217.1013 636372.4 1
  218.109 27466052 57
  231.117 3812368.5 8
  233.1325 476044256 999
  264.1747 300717984 631
//