MassBank Record: AU156706

Home Search Record Index Data Privacy Imprint


Nortriptyline; LC-ESI-QTOF; MS2; CE: RAMP 20.3-30.5 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU156706
RECORD_TITLE: Nortriptyline; LC-ESI-QTOF; MS2; CE: RAMP 20.3-30.5 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1567

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$EXACT_MASS: 263.1673997 CH$SMILES: CNCCC=C1c2ccccc2CCc3c1cccc3 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 D08288 CH$LINK: PUBCHEM CID:4543 CH$LINK: INCHIKEY PHVGLTMQBUFIQQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4384 CH$LINK: COMPTOX DTXSID9023384
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 20.3-30.5 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 8.647 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 264.1757 MS$FOCUSED_ION: PRECURSOR_M/Z 264.1747 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-05nf-5970000000-f92c7d23474b57a4ba50 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0643 C4H8N+ 1 70.0651 -11.28 71.0687 C3[13]CH8N+ 1 71.069 -4.82 79.0535 C6H7+ 1 79.0542 -9.58 91.0539 C7H7+ 1 91.0542 -3.4 92.0573 C6[13]CH7+ 1 92.0581 -8.9 103.0545 C8H7+ 1 103.0542 2.58 105.0707 C8H9+ 1 105.0699 8.17 106.0739 C7[13]CH9+ 1 106.0738 0.88 115.0537 C9H7+ 1 115.0542 -4.5 116.0585 C8[13]CH7+ 1 116.0581 3.06 117.0703 C9H9+ 1 117.0699 3.55 118.0734 C8[13]CH9+ 1 118.0738 -2.98 128.0617 C10H8+ 1 128.0621 -2.59 129.0698 C10H9+ 1 129.0699 -0.77 130.0733 C9[13]CH9+ 1 130.0738 -3.9 141.0692 C11H9+ 1 141.0699 -4.78 142.0752 C10[13]CH9+ 1 142.0738 9.85 153.0692 C12H9+ 1 153.0699 -4.53 155.0852 C12H11+ 1 155.0855 -2.23 156.0887 C11[13]CH11+ 1 156.0894 -4.38 165.0688 C13H9+ 1 165.0699 -6.45 178.0775 C14H10+ 1 178.0777 -1.4 179.0851 C14H11+ 1 179.0855 -2.14 180.0889 C13[13]CH11+ 1 180.0894 -3.04 190.0775 C15H10+ 1 190.0777 -0.9 191.0855 C15H11+ 1 191.0855 0.04 192.0908 C14[13]CH11+ 1 192.0894 6.91 193.1005 C15H13+ 1 193.1012 -3.33 202.0779 C16H10+ 1 202.0777 1.1 203.0853 C16H11+ 1 203.0855 -1 204.0931 C16H12+ 1 204.0934 -0.99 205.1011 C16H13+ 1 205.1012 -0.47 206.1043 C15[13]CH13+ 1 206.1051 -3.6 207.1165 C16H15+ 1 207.1168 -1.76 216.0933 C17H12+ 1 216.0934 -0.39 217.1007 C17H13+ 1 217.1012 -2.04 218.1095 C17H14+ 1 218.109 2.06 219.113 C16[13]CH14+ 1 219.1129 0.38 231.1173 C18H15+ 1 231.1168 1.97 232.123 C17[13]CH15+ 1 232.1207 9.8 233.1328 C18H17+ 1 233.1325 1.51 234.1365 C18H18+ 1 234.1403 -16.31 235.1388 C17[13]CH18+ 1 235.1442 -22.95 264.1754 C19H22N+ 1 264.1747 2.89 265.1786 C18[13]CH22N+ 1 265.1786 0.01 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 70.0643 110516 205 71.0687 3884 7 79.0535 8448 15 91.0539 538088 999 92.0573 33752 62 103.0545 7664 14 105.0707 336276 624 106.0739 25528 47 115.0537 26336 48 116.0585 3120 5 117.0703 241100 447 118.0734 21224 39 128.0617 5532 10 129.0698 42208 78 130.0733 4108 7 141.0692 16696 30 142.0752 3368 6 153.0692 5432 10 155.0852 81496 151 156.0887 8776 16 165.0688 2960 5 178.0775 50792 94 179.0851 65152 120 180.0889 7836 14 190.0775 6624 12 191.0855 189872 352 192.0908 46364 86 193.1005 23664 43 202.0779 2844 5 203.0853 45148 83 204.0931 57720 107 205.1011 103128 191 206.1043 15952 29 207.1165 13544 25 216.0933 3308 6 217.1007 11468 21 218.1095 130204 241 219.113 20732 38 231.1173 9620 17 232.123 3120 5 233.1328 370656 688 234.1365 67608 125 235.1388 4600 8 264.1754 153440 284 265.1786 26732 49 //