ACCESSION: MSBNK-Eawag-EQ369206
RECORD_TITLE: Nortriptyline; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 8.5 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$SPLASH: splash10-00kf-4930000000-f918306a99d07f887503
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.83
  53.0386 C4H5+ 1 53.0386 0.25
  54.0338 C3H4N+ 1 54.0338 -0.66
  55.0542 C4H7+ 1 55.0542 -0.48
  56.0495 C3H6N+ 1 56.0495 -0.46
  63.0227 C5H3+ 1 63.0229 -4.23
  65.0386 C5H5+ 1 65.0386 -0.41
  67.0542 C5H7+ 1 67.0542 -0.4
  70.0651 C4H8N+ 1 70.0651 -0.51
  77.0385 C6H5+ 1 77.0386 -1.25
  79.0542 C6H7+ 1 79.0542 -0.59
  81.0335 C5H5O+ 1 81.0335 -0.26
  91.0542 C7H7+ 1 91.0542 -0.29
  95.0491 C6H7O+ 1 95.0491 -0.22
  103.0542 C8H7+ 1 103.0542 -0.36
  104.062 C8H8+ 1 104.0621 -0.88
  105.0447 C6H5N2+ 1 105.0447 -0.14
  105.0699 C8H9+ 1 105.0699 -0.16
  115.0542 C9H7+ 1 115.0542 -0.06
  116.062 C9H8+ 1 116.0621 -0.19
  117.0698 C9H9+ 1 117.0699 -0.48
  127.0542 C10H7+ 1 127.0542 -0.13
  128.062 C10H8+ 1 128.0621 -0.4
  129.0698 C10H9+ 1 129.0699 -0.59
  131.0855 C10H11+ 1 131.0855 -0.59
  139.054 C11H7+ 1 139.0542 -1.7
  140.062 C11H8+ 1 140.0621 -0.15
  141.0698 C11H9+ 1 141.0699 -0.4
  142.0776 C11H10+ 1 142.0777 -0.72
  143.073 C10H9N+ 1 143.073 0.55
  144.0809 C10H10N+ 1 144.0808 0.58
  145.0647 C10H9O+ 1 145.0648 -0.49
  152.062 C12H8+ 1 152.0621 -0.08
  153.0699 C12H9+ 1 153.0699 -0.17
  154.0777 C12H10+ 1 154.0777 -0.14
  155.0603 C10H7N2+ 1 155.0604 -0.35
  155.0855 C12H11+ 1 155.0855 -0.5
  158.0962 C11H12N+ 1 158.0964 -1.43
  165.0699 C13H9+ 1 165.0699 0.02
  166.0774 C13H10+ 1 166.0777 -1.58
  167.0856 C13H11+ 1 167.0855 0.38
  176.0617 C14H8+ 1 176.0621 -2.22
  177.07 C14H9+ 1 177.0699 0.75
  178.0777 C14H10+ 1 178.0777 -0.07
  179.0855 C14H11+ 1 179.0855 -0.09
  189.0698 C15H9+ 1 189.0699 -0.35
  190.0777 C15H10+ 1 190.0777 -0.27
  191.0855 C15H11+ 1 191.0855 -0.3
  192.0932 C15H12+ 1 192.0934 -0.74
  193.1012 C15H13+ 1 193.1012 0.38
  201.0694 C16H9+ 1 201.0699 -2.22
  202.0777 C16H10+ 1 202.0777 -0.21
  203.0855 C16H11+ 1 203.0855 -0.23
  204.0934 C16H12+ 1 204.0934 0.24
  205.1012 C16H13+ 1 205.1012 0.06
  215.0856 C17H11+ 1 215.0855 0.15
  216.0934 C17H12+ 1 216.0934 0.22
  217.1012 C17H13+ 1 217.1012 0.15
  218.109 C17H14+ 1 218.109 0.13
  229.1015 C18H13+ 1 229.1012 1.28
  231.1168 C18H15+ 1 231.1168 0.01
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  50.015 1321588.5 4
  53.0386 4760958.5 17
  54.0338 278253.9 1
  55.0542 1380876.4 5
  56.0495 1380791.5 5
  63.0227 1260423.4 4
  65.0386 23634868 87
  67.0542 356073 1
  70.0651 32781092 120
  77.0385 11570997 42
  79.0542 41141300 151
  81.0335 304637.4 1
  91.0542 270790944 999
  95.0491 13324384 49
  103.0542 37555648 138
  104.062 294506.6 1
  105.0447 9782863 36
  105.0699 88213368 325
  115.0542 105819656 390
  116.062 3313487.5 12
  117.0698 85937064 317
  127.0542 4522976 16
  128.062 35802032 132
  129.0698 33486384 123
  131.0855 1058566.2 3
  139.054 672262.3 2
  140.062 301033.8 1
  141.0698 18580498 68
  142.0776 1803969 6
  143.073 773157.7 2
  144.0809 1109792.2 4
  145.0647 5937295.5 21
  152.062 6239680 23
  153.0699 18259896 67
  154.0777 8495438 31
  155.0603 17362484 64
  155.0855 8181730 30
  158.0962 926562.4 3
  165.0699 24426192 90
  166.0774 663492.9 2
  167.0856 774434 2
  176.0617 1207255 4
  177.07 2064682 7
  178.0777 95483776 352
  179.0855 15490392 57
  189.0698 39388576 145
  190.0777 43800876 161
  191.0855 86604600 319
  192.0932 9384118 34
  193.1012 2053950.4 7
  201.0694 274437.8 1
  202.0777 60657584 223
  203.0855 122345448 451
  204.0934 29039594 107
  205.1012 8449077 31
  215.0856 16302742 60
  216.0934 7662686 28
  217.1012 50380212 185
  218.109 9257085 34
  229.1015 282803.5 1
  231.1168 852727.8 3
//