ACCESSION: MSBNK-Eawag-EQ369204
RECORD_TITLE: Nortriptyline; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-05mo-3930000000-eb8141866b19782dd1e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.25
  55.0542 C4H7+ 1 55.0542 0.24
  56.0495 C3H6N+ 1 56.0495 -0.28
  65.0385 C5H5+ 1 65.0386 -0.87
  67.0542 C5H7+ 1 67.0542 -0.1
  70.0651 C4H8N+ 1 70.0651 -0.51
  71.073 C4H9N+ 1 71.073 0.27
  77.0384 C6H5+ 1 77.0386 -2.29
  79.0542 C6H7+ 1 79.0542 -0.59
  91.0542 C7H7+ 1 91.0542 -0.18
  95.0492 C6H7O+ 1 95.0491 0.2
  103.0542 C8H7+ 1 103.0542 -0.26
  105.0699 C8H9+ 1 105.0699 -0.16
  115.0542 C9H7+ 1 115.0542 -0.06
  117.0698 C9H9+ 1 117.0699 -0.48
  127.054 C10H7+ 1 127.0542 -1.71
  128.062 C10H8+ 1 128.0621 -0.4
  129.0698 C10H9+ 1 129.0699 -0.44
  131.0855 C10H11+ 1 131.0855 -0.36
  141.0698 C11H9+ 1 141.0699 -0.4
  142.0778 C11H10+ 1 142.0777 0.62
  144.0807 C10H10N+ 1 144.0808 -0.39
  145.0646 C10H9O+ 1 145.0648 -1.39
  153.0699 C12H9+ 1 153.0699 -0.04
  154.0778 C12H10+ 1 154.0777 0.38
  155.0855 C12H11+ 1 155.0855 -0.3
  158.0962 C11H12N+ 1 158.0964 -1.11
  159.1045 C11H13N+ 1 159.1043 1.31
  165.0699 C13H9+ 1 165.0699 0.2
  167.0854 C13H11+ 1 167.0855 -0.82
  172.1121 C12H14N+ 1 172.1121 0.14
  173.1201 C12H15N+ 1 173.1199 1.38
  178.0777 C14H10+ 1 178.0777 -0.07
  179.0855 C14H11+ 1 179.0855 -0.21
  189.0697 C15H9+ 1 189.0699 -1.15
  190.0776 C15H10+ 1 190.0777 -0.32
  191.0855 C15H11+ 1 191.0855 -0.19
  192.0933 C15H12+ 1 192.0934 -0.32
  193.1012 C15H13+ 1 193.1012 0.07
  202.0776 C16H10+ 1 202.0777 -0.65
  203.0855 C16H11+ 1 203.0855 -0.23
  204.0934 C16H12+ 1 204.0934 0.38
  205.1012 C16H13+ 1 205.1012 0.26
  207.1168 C16H15+ 1 207.1168 -0.32
  215.0856 C17H11+ 1 215.0855 0.25
  216.0934 C17H12+ 1 216.0934 0.13
  217.1012 C17H13+ 1 217.1012 0.11
  218.109 C17H14+ 1 218.109 0.17
  231.1169 C18H15+ 1 231.1168 0.14
  232.1246 C18H16+ 1 232.1247 -0.35
  233.1325 C18H17+ 1 233.1325 0.14
  264.1744 C19H22N+ 1 264.1747 -0.93
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  53.0386 1058471.2 3
  55.0542 2226802.8 7
  56.0495 767263 2
  65.0385 4149189.2 14
  67.0542 673430.2 2
  70.0651 51277364 175
  71.073 881602.4 3
  77.0384 1982855 6
  79.0542 12387229 42
  91.0542 291474560 999
  95.0492 1330726.5 4
  103.0542 14663497 50
  105.0699 207423136 710
  115.0542 28572364 97
  117.0698 182618336 625
  127.054 389995.8 1
  128.062 4301940 14
  129.0698 45319728 155
  131.0855 1606445.6 5
  141.0698 14586545 49
  142.0778 2441558.8 8
  144.0807 738170.2 2
  145.0646 362396.5 1
  153.0699 10854705 37
  154.0778 3983607.2 13
  155.0855 57617752 197
  158.0962 1130543 3
  159.1045 675895.7 2
  165.0699 3527619.5 12
  167.0854 1425305.1 4
  172.1121 844636.1 2
  173.1201 371667.9 1
  178.0777 44250484 151
  179.0855 40440172 138
  189.0697 2132042.2 7
  190.0776 13365413 45
  191.0855 141447456 484
  192.0933 19004426 65
  193.1012 13468175 46
  202.0776 4209417.5 14
  203.0855 65932388 225
  204.0934 47834568 163
  205.1012 69262088 237
  207.1168 1692309.4 5
  215.0856 2211134 7
  216.0934 5276275 18
  217.1012 21963090 75
  218.109 90009208 308
  231.1169 4979267.5 17
  232.1246 1050794.1 3
  233.1325 17013738 58
  264.1744 329777.7 1
//