ACCESSION: MSBNK-Eawag-EQ369209
RECORD_TITLE: Nortriptyline; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0gbi-5930000000-c2811578219a3a7e1ccf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.37
  51.0229 C4H3+ 1 51.0229 0.26
  53.0022 C3HO+ 1 53.0022 0.17
  53.0386 C4H5+ 1 53.0386 0.25
  53.9975 C2NO+ 1 53.9974 0.37
  54.0339 C3H4N+ 1 54.0338 0.45
  55.0179 C3H3O+ 1 55.0178 0.16
  55.0416 C3H5N+ 1 55.0417 -0.01
  56.0495 C3H6N+ 1 56.0495 -0.1
  61.0073 C5H+ 1 61.0073 0.22
  62.0151 C5H2+ 1 62.0151 -0.67
  63.0229 C5H3+ 1 63.0229 -0.1
  65.0386 C5H5+ 1 65.0386 -0.1
  70.0651 C4H8N+ 1 70.0651 -0.65
  74.015 C6H2+ 1 74.0151 -0.97
  75.0229 C6H3+ 1 75.0229 -1.02
  76.0307 C6H4+ 1 76.0308 -0.94
  77.0385 C6H5+ 1 77.0386 -0.99
  78.0464 C6H6+ 1 78.0464 -0.28
  79.0542 C6H7+ 1 79.0542 -0.59
  81.0335 C5H5O+ 1 81.0335 -0.01
  87.0229 C7H3+ 1 87.0229 -0.42
  88.0307 C7H4+ 1 88.0308 -0.02
  89.0386 C7H5+ 1 89.0386 -0.19
  91.0542 C7H7+ 1 91.0542 0.04
  94.0413 C6H6O+ 1 94.0413 -0.49
  95.0491 C6H7O+ 1 95.0491 -0.01
  101.0386 C8H5+ 1 101.0386 0.33
  102.0464 C8H6+ 1 102.0464 -0.02
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0447 C6H5N2+ 1 105.0447 0.05
  113.0386 C9H5+ 1 113.0386 0.21
  114.0464 C9H6+ 1 114.0464 -0.19
  115.0542 C9H7+ 1 115.0542 0.12
  116.0622 C9H8+ 1 116.0621 1.11
  119.0491 C8H7O+ 1 119.0491 0.07
  125.0386 C10H5+ 1 125.0386 0.43
  126.0464 C10H6+ 1 126.0464 0.07
  127.0542 C10H7+ 1 127.0542 -0.13
  128.062 C10H8+ 1 128.0621 -0.25
  129.0447 C8H5N2+ 1 129.0447 -0.27
  139.0542 C11H7+ 1 139.0542 0.02
  140.062 C11H8+ 1 140.0621 -0.65
  141.0696 C11H9+ 1 141.0699 -2.17
  145.0648 C10H9O+ 1 145.0648 -0.08
  150.0464 C12H6+ 1 150.0464 0.32
  151.0542 C12H7+ 1 151.0542 -0.11
  152.0621 C12H8+ 1 152.0621 0.12
  153.07 C12H9+ 1 153.0699 0.61
  155.0604 C10H7N2+ 1 155.0604 -0.03
  162.0465 C13H6+ 1 162.0464 0.36
  163.0542 C13H7+ 1 163.0542 -0.16
  164.062 C13H8+ 1 164.0621 -0.13
  165.0699 C13H9+ 1 165.0699 0.26
  168.0571 C12H8O+ 1 168.057 0.56
  169.0648 C12H9O+ 1 169.0648 -0.07
  174.0463 C14H6+ 1 174.0464 -0.7
  175.0541 C14H7+ 1 175.0542 -0.67
  176.0621 C14H8+ 1 176.0621 0.22
  177.0699 C14H9+ 1 177.0699 0.19
  178.0777 C14H10+ 1 178.0777 -0.12
  179.0603 C12H7N2+ 1 179.0604 -0.47
  187.0542 C15H7+ 1 187.0542 -0.04
  188.062 C15H8+ 1 188.0621 -0.06
  189.0699 C15H9+ 1 189.0699 -0.04
  190.0778 C15H10+ 1 190.0777 0.57
  191.086 C15H11+ 1 191.0855 2.58
  192.0571 C14H8O+ 1 192.057 0.49
  193.065 C14H9O+ 1 193.0648 0.98
  200.0621 C16H8+ 1 200.0621 0.04
  201.0699 C16H9+ 1 201.0699 0.02
  202.0777 C16H10+ 1 202.0777 -0.06
  205.0649 C15H9O+ 1 205.0648 0.68
  213.0699 C17H9+ 1 213.0699 0.2
  214.0778 C17H10+ 1 214.0777 0.27
  215.0856 C17H11+ 1 215.0855 0.39
  219.0805 C16H11O+ 1 219.0804 0.27
  226.0777 C18H10+ 1 226.0777 0.08
  229.0758 C16H9N2+ 1 229.076 -0.89
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  50.0151 12196950 145
  51.0229 14032390 167
  53.0022 3598020.2 42
  53.0386 7108788 84
  53.9975 694338.1 8
  54.0339 2558777.2 30
  55.0179 247482.7 2
  55.0416 1179844.2 14
  56.0495 632568.6 7
  61.0073 1279666.8 15
  62.0151 4206475.5 50
  63.0229 21399468 255
  65.0386 83829992 999
  70.0651 1933502.1 23
  74.015 2846096.2 33
  75.0229 6679038 79
  76.0307 3086766.8 36
  77.0385 17413118 207
  78.0464 9664790 115
  79.0542 3865520.2 46
  81.0335 1132166.8 13
  86.0151 856033 10
  87.0229 2773353.2 33
  88.0307 805678.2 9
  89.0386 25001516 297
  91.0542 47817304 569
  94.0413 178336.9 2
  95.0491 24152192 287
  98.0151 965551.125 11
  101.0386 668568.5 7
  102.0464 17723906 211
  103.0542 2754672.8 32
  105.0447 15469382 184
  113.0386 2448440.5 29
  114.0464 915948.4 10
  115.0542 67958880 809
  116.0622 859452.6 10
  119.0491 577632.9 6
  125.0386 991875.8 11
  126.0464 11413201 136
  127.0542 7212955.5 85
  128.062 31906512 380
  129.0447 1673771 19
  139.0542 15367324 183
  140.062 200394.4 2
  141.0696 1269632.5 15
  145.0648 3059144.5 36
  149.0385 952994.3125 11
  150.0464 13430229 160
  151.0542 7990078 95
  152.0621 43085752 513
  153.07 985419.2 11
  155.0604 6459479.5 76
  162.0465 1356864.6 16
  163.0542 24856372 296
  164.062 9784123 116
  165.0699 19755686 235
  168.0571 3120676.5 37
  169.0648 16488779 196
  174.0463 2148102 25
  175.0541 1747423.5 20
  176.0621 33954148 404
  177.0699 6507884.5 77
  178.0777 6281185 74
  179.0603 6537792.5 77
  187.0542 15186151 180
  188.062 9735412 116
  189.0699 64354424 766
  190.0778 1107644.5 13
  191.086 239783.4 2
  192.0571 3255467.5 38
  193.065 2673896.5 31
  196.0518 1123136.375 13
  199.054 1321128.125 15
  200.0621 53137828 633
  201.0699 22137732 263
  202.0777 51033084 608
  205.0649 6174130 73
  213.0699 18490556 220
  214.0778 2907158.2 34
  215.0856 20012562 238
  219.0805 8862875 105
  220.0518 998038 11
  226.0777 288169.5 3
  229.0758 1368987.1 16
//