ACCESSION: MSBNK-Eawag-EQ369205
RECORD_TITLE: Nortriptyline; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00kf-4930000000-81614e655fc32d5839ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0149 C4H2+ 1 50.0151 -4.83
  53.0386 C4H5+ 1 53.0386 0.63
  54.0338 C3H4N+ 1 54.0338 -1.21
  55.0542 C4H7+ 1 55.0542 -0.12
  56.0495 C3H6N+ 1 56.0495 0.61
  58.0651 C3H8N+ 1 58.0651 0.07
  63.0227 C5H3+ 1 63.0229 -3.91
  65.0385 C5H5+ 1 65.0386 -0.56
  67.0542 C5H7+ 1 67.0542 -0.4
  70.0651 C4H8N+ 1 70.0651 -0.37
  71.0729 C4H9N+ 1 71.073 -0.43
  77.0385 C6H5+ 1 77.0386 -1.51
  79.0542 C6H7+ 1 79.0542 -0.59
  82.0652 C5H8N+ 1 82.0651 0.3
  91.0542 C7H7+ 1 91.0542 -0.07
  95.0491 C6H7O+ 1 95.0491 -0.22
  103.0542 C8H7+ 1 103.0542 -0.16
  105.0699 C8H9+ 1 105.0699 0.03
  115.0542 C9H7+ 1 115.0542 0.12
  116.0622 C9H8+ 1 116.0621 0.93
  117.0699 C9H9+ 1 117.0699 -0.23
  127.0542 C10H7+ 1 127.0542 -0.05
  128.062 C10H8+ 1 128.0621 -0.25
  129.0699 C10H9+ 1 129.0699 -0.21
  131.0855 C10H11+ 1 131.0855 0.02
  141.0699 C11H9+ 1 141.0699 -0.19
  142.0777 C11H10+ 1 142.0777 0.06
  144.0806 C10H10N+ 1 144.0808 -1.01
  145.0648 C10H9O+ 1 145.0648 -0.22
  152.0619 C12H8+ 1 152.0621 -1
  153.0699 C12H9+ 1 153.0699 -0.04
  154.0777 C12H10+ 1 154.0777 0.05
  155.0604 C10H7N2+ 1 155.0604 0.03
  155.0855 C12H11+ 1 155.0855 -0.11
  158.0964 C11H12N+ 1 158.0964 -0.42
  165.0699 C13H9+ 1 165.0699 0.38
  167.0856 C13H11+ 1 167.0855 0.26
  172.1122 C12H14N+ 1 172.1121 0.55
  176.0616 C14H8+ 1 176.0621 -2.4
  177.0701 C14H9+ 1 177.0699 1.37
  178.0777 C14H10+ 1 178.0777 0.1
  179.0855 C14H11+ 1 179.0855 -0.09
  189.0698 C15H9+ 1 189.0699 -0.19
  190.0777 C15H10+ 1 190.0777 -0.06
  191.0855 C15H11+ 1 191.0855 -0.04
  192.0933 C15H12+ 1 192.0934 -0.17
  193.1012 C15H13+ 1 193.1012 0.07
  202.0776 C16H10+ 1 202.0777 -0.4
  203.0855 C16H11+ 1 203.0855 -0.03
  204.0934 C16H12+ 1 204.0934 0.48
  205.1013 C16H13+ 1 205.1012 0.41
  215.0856 C17H11+ 1 215.0855 0.34
  216.0934 C17H12+ 1 216.0934 0.22
  217.1013 C17H13+ 1 217.1012 0.38
  218.1091 C17H14+ 1 218.109 0.27
  231.1168 C18H15+ 1 231.1168 -0.25
  233.1322 C18H17+ 1 233.1325 -0.97
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  50.0149 432847.2 1
  53.0386 1691242 6
  54.0338 627266.6 2
  55.0542 1604417.2 5
  56.0495 1289885.4 4
  58.0651 350237.6 1
  63.0227 377092.1 1
  65.0385 9487707 34
  67.0542 373432.3 1
  70.0651 40796936 147
  71.0729 774714.8 2
  77.0385 5324271.5 19
  79.0542 26708050 96
  82.0652 296369.9 1
  91.0542 275914624 999
  95.0491 6290419.5 22
  103.0542 27129242 98
  105.0699 148898048 539
  115.0542 66231616 239
  116.0622 1652515.6 5
  117.0699 135504288 490
  127.0542 1599091.5 5
  128.062 14316428 51
  129.0699 45409284 164
  131.0855 1054714 3
  141.0699 18444182 66
  142.0777 2582869.5 9
  144.0806 1068503.5 3
  145.0648 2997607.8 10
  152.0619 1491916.2 5
  153.0699 17604514 63
  154.0777 7953132 28
  155.0604 8826298 31
  155.0855 29128104 105
  158.0964 1316490.6 4
  165.0699 10764628 38
  167.0856 1466202.9 5
  172.1122 744349.4 2
  176.0616 352255.2 1
  177.0701 959978.1 3
  178.0777 68154136 246
  179.0855 30882272 111
  189.0698 10420119 37
  190.0777 34379212 124
  191.0855 116825216 422
  192.0933 16733674 60
  193.1012 4996251 18
  202.0776 17323756 62
  203.0855 108065072 391
  204.0934 46357084 167
  205.1013 28151854 101
  215.0856 5867077.5 21
  216.0934 5734924 20
  217.1013 49777252 180
  218.1091 37025316 134
  231.1168 1929894.1 6
  233.1322 900910.4 3
//