ACCESSION: MSBNK-Eawag-EQ369203
RECORD_TITLE: Nortriptyline; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-05mo-3940000000-6a454924ec75665c6175
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.06
  56.0495 C3H6N+ 1 56.0495 0.61
  58.0651 C3H8N+ 1 58.0651 -0.96
  65.0385 C5H5+ 1 65.0386 -1.02
  67.0542 C5H7+ 1 67.0542 -0.25
  70.0651 C4H8N+ 1 70.0651 -0.51
  71.0728 C4H9N+ 1 71.073 -1.7
  77.0384 C6H5+ 1 77.0386 -2.42
  79.0542 C6H7+ 1 79.0542 -0.59
  91.0542 C7H7+ 1 91.0542 -0.18
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0699 C8H9+ 1 105.0699 -0.16
  115.0542 C9H7+ 1 115.0542 0.12
  117.0698 C9H9+ 1 117.0699 -0.48
  128.0619 C10H8+ 1 128.0621 -0.87
  129.0698 C10H9+ 1 129.0699 -0.44
  131.0854 C10H11+ 1 131.0855 -1.04
  141.0699 C11H9+ 1 141.0699 -0.19
  142.0778 C11H10+ 1 142.0777 0.34
  153.0698 C12H9+ 1 153.0699 -0.37
  154.0775 C12H10+ 1 154.0777 -1.31
  155.0855 C12H11+ 1 155.0855 -0.17
  158.0963 C11H12N+ 1 158.0964 -0.73
  159.1041 C11H13N+ 1 159.1043 -0.7
  165.0698 C13H9+ 1 165.0699 -0.46
  167.0855 C13H11+ 1 167.0855 -0.34
  172.1121 C12H14N+ 1 172.1121 0.31
  173.1199 C12H15N+ 1 173.1199 0.23
  178.0777 C14H10+ 1 178.0777 -0.12
  179.0855 C14H11+ 1 179.0855 -0.21
  189.0689 C15H9+ 1 189.0699 -4.95
  190.0774 C15H10+ 1 190.0777 -1.59
  191.0855 C15H11+ 1 191.0855 -0.3
  192.0933 C15H12+ 1 192.0934 -0.32
  193.1012 C15H13+ 1 193.1012 0.22
  202.0771 C16H10+ 1 202.0777 -2.93
  203.0855 C16H11+ 1 203.0855 -0.23
  204.0934 C16H12+ 1 204.0934 0.38
  205.1012 C16H13+ 1 205.1012 0.36
  207.1168 C16H15+ 1 207.1168 -0.03
  216.0937 C17H12+ 1 216.0934 1.57
  217.1009 C17H13+ 1 217.1012 -1.23
  218.1091 C17H14+ 1 218.109 0.27
  231.1168 C18H15+ 1 231.1168 -0.07
  232.1249 C18H16+ 1 232.1247 0.94
  233.1325 C18H17+ 1 233.1325 0.14
  264.1747 C19H22N+ 1 264.1747 -0.02
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  55.0542 2181803 6
  56.0495 348258.2 1
  58.0651 394257.2 1
  65.0385 1593360.1 4
  67.0542 773119.4 2
  70.0651 58396000 180
  71.0728 629466.2 1
  77.0384 1003950.4 3
  79.0542 3517606.2 10
  91.0542 322458880 999
  103.0542 5641912.5 17
  105.0699 258023328 799
  115.0542 7897279.5 24
  117.0698 229757840 711
  128.0619 712505.5 2
  129.0698 34755596 107
  131.0854 1205155.5 3
  141.0699 13790760 42
  142.0778 1070978.6 3
  153.0698 2947432.5 9
  154.0775 899706.7 2
  155.0855 83813792 259
  158.0963 369250.1 1
  159.1041 945590.3 2
  165.0698 1625744.5 5
  167.0855 1868762.1 5
  172.1121 717122.8 2
  173.1199 1121858 3
  178.0777 34570736 107
  179.0855 41008664 127
  189.0689 377568.8 1
  190.0774 2126387.5 6
  191.0855 160992016 498
  192.0933 13365268 41
  193.1012 16428128 50
  202.0771 1190342.9 3
  203.0855 17828134 55
  204.0934 31738708 98
  205.1012 90795056 281
  207.1168 8412574 26
  216.0937 1894935.4 5
  217.1009 2485843.5 7
  218.1091 109602496 339
  231.1168 10038273 31
  232.1249 780758.8 2
  233.1325 160210048 496
  264.1747 16714540 51
//