MassBank Record: EQ369204

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Nortriptyline; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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 //