ACCESSION: MSBNK-Eawag-EQ369207
RECORD_TITLE: Nortriptyline; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0gdl-5930000000-d876ab376d0e9885d06d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.03
  51.0229 C4H3+ 1 51.0229 -0.72
  53.0386 C4H5+ 1 53.0386 0.25
  54.0339 C3H4N+ 1 54.0338 0.64
  55.0178 C3H3O+ 1 55.0178 -0.57
  55.0417 C3H5N+ 1 55.0417 0.72
  55.0542 C4H7+ 1 55.0542 -0.67
  56.0495 C3H6N+ 1 56.0495 -0.1
  63.0229 C5H3+ 1 63.0229 -1.06
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0542 C5H7+ 1 67.0542 -0.55
  68.0494 C4H6N+ 1 68.0495 -0.38
  70.0651 C4H8N+ 1 70.0651 -0.51
  75.0228 C6H3+ 1 75.0229 -1.69
  77.0385 C6H5+ 1 77.0386 -0.99
  78.0464 C6H6+ 1 78.0464 -0.66
  79.0542 C6H7+ 1 79.0542 -0.46
  81.0335 C5H5O+ 1 81.0335 0.11
  89.0386 C7H5+ 1 89.0386 -0.07
  91.0542 C7H7+ 1 91.0542 -0.07
  94.0413 C6H6O+ 1 94.0413 -0.17
  95.0491 C6H7O+ 1 95.0491 -0.12
  101.0386 C8H5+ 1 101.0386 0.23
  102.0464 C8H6+ 1 102.0464 -0.11
  103.0542 C8H7+ 1 103.0542 -0.16
  104.062 C8H8+ 1 104.0621 -0.88
  105.0447 C6H5N2+ 1 105.0447 0.05
  105.0699 C8H9+ 1 105.0699 0.13
  114.0464 C9H6+ 1 114.0464 0.07
  115.0542 C9H7+ 1 115.0542 0.03
  116.062 C9H8+ 1 116.0621 -0.1
  117.0699 C9H9+ 1 117.0699 -0.23
  126.0464 C10H6+ 1 126.0464 0.15
  127.0542 C10H7+ 1 127.0542 -0.05
  128.062 C10H8+ 1 128.0621 -0.09
  129.0446 C8H5N2+ 1 129.0447 -0.73
  129.0698 C10H9+ 1 129.0699 -0.44
  139.0541 C11H7+ 1 139.0542 -0.84
  140.0621 C11H8+ 1 140.0621 0.63
  141.0699 C11H9+ 1 141.0699 0.02
  143.0734 C10H9N+ 1 143.073 3.21
  144.0808 C10H10N+ 1 144.0808 0.03
  145.0648 C10H9O+ 1 145.0648 -0.08
  150.0461 C12H6+ 1 150.0464 -2.01
  151.0542 C12H7+ 1 151.0542 -0.44
  152.0621 C12H8+ 1 152.0621 0.12
  153.0699 C12H9+ 1 153.0699 -0.04
  154.0777 C12H10+ 1 154.0777 -0.14
  155.0603 C10H7N2+ 1 155.0604 -0.16
  158.0966 C11H12N+ 1 158.0964 1.23
  163.0546 C13H7+ 1 163.0542 1.98
  164.062 C13H8+ 1 164.0621 -0.38
  165.0699 C13H9+ 1 165.0699 0.2
  166.0774 C13H10+ 1 166.0777 -1.7
  168.057 C12H8O+ 1 168.057 -0.1
  169.0647 C12H9O+ 1 169.0648 -0.84
  176.0621 C14H8+ 1 176.0621 0.22
  177.0699 C14H9+ 1 177.0699 0.19
  178.0777 C14H10+ 1 178.0777 0.05
  179.0602 C12H7N2+ 1 179.0604 -0.75
  179.0855 C14H11+ 1 179.0855 -0.04
  187.0538 C15H7+ 1 187.0542 -2.12
  188.062 C15H8+ 1 188.0621 -0.06
  189.0699 C15H9+ 1 189.0699 -0.04
  190.0777 C15H10+ 1 190.0777 -0.01
  191.0855 C15H11+ 1 191.0855 -0.3
  192.0932 C15H12+ 1 192.0934 -0.58
  200.0616 C16H8+ 1 200.0621 -2.46
  201.0697 C16H9+ 1 201.0699 -0.78
  202.0777 C16H10+ 1 202.0777 0.04
  203.0855 C16H11+ 1 203.0855 -0.18
  204.0935 C16H12+ 1 204.0934 0.92
  205.0648 C15H9O+ 1 205.0648 -0.2
  213.0701 C17H9+ 1 213.0699 1.05
  215.0856 C17H11+ 1 215.0855 0.39
  216.0933 C17H12+ 1 216.0934 -0.01
  217.1013 C17H13+ 1 217.1012 0.66
  219.0806 C16H11O+ 1 219.0804 0.68
  228.0931 C18H12+ 1 228.0934 -1.24
  229.0761 C16H9N2+ 1 229.076 0.37
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  50.0151 2911482.2 14
  51.0229 2630756 13
  53.0386 9814930 49
  54.0339 1583732 8
  55.0178 687773.9 3
  55.0417 1134309.1 5
  55.0542 690901.7 3
  56.0495 1494131.1 7
  63.0229 2908033 14
  65.0386 60445828 306
  67.0542 291811.8 1
  68.0494 214703.5 1
  70.0651 13699791 69
  75.0228 255943.4 1
  77.0385 19949230 101
  78.0464 784168.4 3
  79.0542 29761882 150
  81.0335 1016257.8 5
  89.0386 3960483.2 20
  91.0542 197207008 999
  94.0413 323283.2 1
  95.0491 26395454 133
  101.0386 237615.8 1
  102.0464 2887336.5 14
  103.0542 25945832 131
  104.062 268036.1 1
  105.0447 20040728 101
  105.0699 15854942 80
  114.0464 686190.8 3
  115.0542 117418560 594
  116.062 4596606 23
  117.0699 18168658 92
  126.0464 3644146 18
  127.0542 10341935 52
  128.062 60625076 307
  129.0446 1079986.8 5
  129.0698 7833319 39
  139.0541 2406500.2 12
  140.0621 260504.5 1
  141.0699 13069290 66
  143.0734 349430.5 1
  144.0808 359541 1
  145.0648 5777088 29
  150.0461 666802.6 3
  151.0542 974925.2 4
  152.0621 23812326 120
  153.0699 9871021 50
  154.0777 1764563.6 8
  155.0603 17777746 90
  158.0966 230068.9 1
  163.0546 1159565.1 5
  164.062 2433133 12
  165.0699 44321488 224
  166.0774 212913.6 1
  168.057 374242.9 1
  169.0647 1594407.9 8
  176.0621 8252060.5 41
  177.0699 8846299 44
  178.0777 79494472 402
  179.0602 351874.7 1
  179.0855 1811013.2 9
  187.0538 724806.2 3
  188.062 1026599.8 5
  189.0699 86742776 439
  190.0777 22786208 115
  191.0855 30933626 156
  192.0932 868615.7 4
  200.0616 1391554.4 7
  201.0697 3281171 16
  202.0777 163219840 826
  203.0855 40924100 207
  204.0935 4109637.2 20
  205.0648 225263.6 1
  213.0701 225957.2 1
  215.0856 39346620 199
  216.0933 7016613 35
  217.1013 7763007 39
  219.0806 1395334.2 7
  228.0931 583180 2
  229.0761 847279.2 4
//