ACCESSION: MSBNK-Eawag-EQ369208
RECORD_TITLE: Nortriptyline; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0gb9-5930000000-e51a246750bf8ce7e4ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 -0.12
54.0338 C3H4N+ 1 54.0338 -0.66
55.0178 C3H3O+ 1 55.0178 -0.93
55.0416 C3H5N+ 1 55.0417 -0.37
56.0495 C3H6N+ 1 56.0495 -0.28
61.0072 C5H+ 1 61.0073 -1.91
62.015 C5H2+ 1 62.0151 -1.15
63.0229 C5H3+ 1 63.0229 -0.74
65.0386 C5H5+ 1 65.0386 -0.41
67.0542 C5H7+ 1 67.0542 -0.4
68.0493 C4H6N+ 1 68.0495 -3.17
70.0651 C4H8N+ 1 70.0651 -0.79
74.0151 C6H2+ 1 74.0151 -0.7
75.0228 C6H3+ 1 75.0229 -1.29
76.0307 C6H4+ 1 76.0308 -1.07
77.0385 C6H5+ 1 77.0386 -1.25
78.0464 C6H6+ 1 78.0464 -0.53
79.0542 C6H7+ 1 79.0542 -0.97
81.0334 C5H5O+ 1 81.0335 -1.37
81.0698 C6H9+ 1 81.0699 -0.82
87.0229 C7H3+ 1 87.0229 0.04
88.0308 C7H4+ 1 88.0308 0.1
89.0385 C7H5+ 1 89.0386 -0.75
91.0542 C7H7+ 1 91.0542 -0.51
94.0413 C6H6O+ 1 94.0413 -0.17
95.0491 C6H7O+ 1 95.0491 -0.43
101.0386 C8H5+ 1 101.0386 -0.16
102.0464 C8H6+ 1 102.0464 -0.41
103.0542 C8H7+ 1 103.0542 -0.55
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0698 C8H9+ 1 105.0699 -0.35
113.0385 C9H5+ 1 113.0386 -1.03
114.0463 C9H6+ 1 114.0464 -0.63
115.0542 C9H7+ 1 115.0542 -0.41
116.0619 C9H8+ 1 116.0621 -1.65
117.0697 C9H9+ 1 117.0699 -1.25
119.0494 C8H7O+ 1 119.0491 1.84
125.0386 C10H5+ 1 125.0386 -0.05
126.0464 C10H6+ 1 126.0464 -0.41
127.0542 C10H7+ 1 127.0542 -0.37
128.062 C10H8+ 1 128.0621 -0.64
129.0446 C8H5N2+ 1 129.0447 -0.73
129.0698 C10H9+ 1 129.0699 -0.59
139.0542 C11H7+ 1 139.0542 -0.41
140.0622 C11H8+ 1 140.0621 0.99
141.0698 C11H9+ 1 141.0699 -0.54
143.0731 C10H9N+ 1 143.073 0.76
145.0648 C10H9O+ 1 145.0648 -0.08
150.0465 C12H6+ 1 150.0464 0.46
151.0541 C12H7+ 1 151.0542 -0.57
152.062 C12H8+ 1 152.0621 -0.41
153.0699 C12H9+ 1 153.0699 0.02
154.0777 C12H10+ 1 154.0777 -0.14
155.0603 C10H7N2+ 1 155.0604 -0.55
162.0465 C13H6+ 1 162.0464 0.85
163.0541 C13H7+ 1 163.0542 -0.84
164.062 C13H8+ 1 164.0621 -0.38
165.0699 C13H9+ 1 165.0699 -0.16
168.057 C12H8O+ 1 168.057 0.02
169.0647 C12H9O+ 1 169.0648 -0.42
174.0463 C14H6+ 1 174.0464 -0.3
175.0537 C14H7+ 1 175.0542 -3.01
176.062 C14H8+ 1 176.0621 -0.12
177.0698 C14H9+ 1 177.0699 -0.43
178.0776 C14H10+ 1 178.0777 -0.4
179.0603 C12H7N2+ 1 179.0604 -0.42
187.0541 C15H7+ 1 187.0542 -0.52
188.062 C15H8+ 1 188.0621 -0.38
189.0698 C15H9+ 1 189.0699 -0.46
190.0776 C15H10+ 1 190.0777 -0.43
191.0854 C15H11+ 1 191.0855 -0.93
192.057 C14H8O+ 1 192.057 0.18
193.0646 C14H9O+ 1 193.0648 -0.89
200.0619 C16H8+ 1 200.0621 -0.66
201.0698 C16H9+ 1 201.0699 -0.53
202.0776 C16H10+ 1 202.0777 -0.4
203.0856 C16H11+ 1 203.0855 0.21
205.0648 C15H9O+ 1 205.0648 0.09
213.0698 C17H9+ 1 213.0699 -0.45
214.0774 C17H10+ 1 214.0777 -1.22
215.0855 C17H11+ 1 215.0855 0.02
216.0932 C17H12+ 1 216.0934 -0.56
217.1018 C17H13+ 1 217.1012 2.82
219.0804 C16H11O+ 1 219.0804 -0.01
226.0775 C18H10+ 1 226.0777 -0.76
229.076 C16H9N2+ 1 229.076 -0.11
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
50.0151 7604393 55
51.0229 7341238.5 53
53.0022 1450869.2 10
53.0386 10096840 73
54.0338 1335797.5 9
55.0178 638785.7 4
55.0416 1371228.1 9
56.0495 710059.4 5
61.0072 164504.9 1
62.015 1286900.1 9
63.0229 8719396 63
65.0386 83126776 604
67.0542 287361 2
68.0493 140477 1
70.0651 4755823 34
74.0151 322509.1 2
75.0228 2683856.5 19
76.0307 1214272.5 8
77.0385 23657830 172
78.0464 5140344.5 37
79.0542 11784037 85
81.0334 1234275.5 8
81.0698 159305.4 1
87.0229 845088.4 6
88.0308 222790.9 1
89.0385 14271955 103
91.0542 108806912 791
94.0413 576159.8 4
95.0491 29026498 211
101.0386 620358.9 4
102.0464 8974951 65
103.0542 9349093 67
105.0447 20880794 151
105.0698 2355860 17
113.0385 952638.5 6
114.0463 824855.1 5
115.0542 97005472 705
116.0619 2118804.8 15
117.0697 1903100.1 13
119.0494 599199.2 4
125.0386 342221.2 2
126.0464 7618508 55
127.0542 8510506 61
128.062 59876548 435
129.0446 1495189 10
129.0698 1240227.2 9
139.0542 8622725 62
140.0622 596563.4 4
141.0698 5068658.5 36
143.0731 180551 1
145.0648 3779949 27
150.0465 2486083.2 18
151.0541 3554669.2 25
152.062 42831408 311
153.0699 4063332 29
154.0777 167464.7 1
155.0603 9243110 67
162.0465 195025.3 1
163.0541 6834938.5 49
164.062 7376088 53
165.0699 41001796 298
168.057 2945644 21
169.0647 8816351 64
174.0463 591574.1 4
175.0537 256293.2 1
176.062 24671912 179
177.0698 15330997 111
178.0776 28528738 207
179.0603 3314282.5 24
187.0541 2959045.2 21
188.062 4679621 34
189.0698 92847088 675
190.0776 7834665.5 56
191.0854 5765994 41
192.057 834096.6 6
193.0646 289281.5 2
200.0619 13038165 94
201.0698 16217743 117
202.0776 137407872 999
203.0856 4361227 31
205.0648 3820212.8 27
213.0698 5569424.5 40
214.0774 2309783.2 16
215.0855 41779760 303
216.0932 974919.6 7
217.1018 233699.5 1
219.0804 6308012.5 45
226.0775 339862.5 2
229.076 1573854 11
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