ACCESSION: MSBNK-Eawag-EA282106
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2821
CH$NAME: Amitriptyline
CH$NAME: 3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-1-propanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H23N
CH$EXACT_MASS: 277.1830
CH$SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
CH$LINK: CAS
50-48-6
CH$LINK: CHEBI
2666
CH$LINK: KEGG
D07448
CH$LINK: PUBCHEM
CID:2160
CH$LINK: INCHIKEY
KRMDCWKBEZIMAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2075
CH$LINK: COMPTOX
DTXSID7022594
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.1914
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-05mo-2930000000-f6bc4a5899aed7b3047e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.1
70.0651 C4H8N+ 1 70.0651 -0.08
72.0807 C4H10N+ 1 72.0808 -0.91
77.0385 C6H5+ 1 77.0386 -0.73
79.0543 C6H7+ 1 79.0542 1.43
84.0808 C5H10N+ 1 84.0808 0.65
85.0888 C5H11N+ 1 85.0886 2.93
91.0543 C7H7+ 1 91.0542 0.59
103.0543 C8H7+ 1 103.0542 0.91
105.0699 C8H9+ 1 105.0699 0.41
115.0542 C9H7+ 1 115.0542 -0.14
117.0699 C9H9+ 1 117.0699 0.28
128.0622 C10H8+ 1 128.0621 1.08
129.07 C10H9+ 1 129.0699 0.57
141.0699 C11H9+ 1 141.0699 0.24
142.0782 C11H10+ 1 142.0777 3.86
153.0701 C12H9+ 1 153.0699 1.13
154.0778 C12H10+ 1 154.0777 0.9
155.0603 C10H7N2+ 1 155.0604 -0.61
155.0855 C12H11+ 1 155.0855 0.09
165.07 C13H9+ 1 165.0699 0.57
178.0778 C14H10+ 1 178.0777 0.66
179.0855 C14H11+ 1 179.0855 -0.04
189.0693 C15H9+ 1 189.0699 -3.05
190.0777 C15H10+ 1 190.0777 -0.22
191.0856 C15H11+ 1 191.0855 0.12
192.0932 C15H12+ 1 192.0934 -0.58
193.1014 C15H13+ 1 193.1012 1
202.0775 C16H10+ 1 202.0777 -1.2
203.0855 C16H11+ 1 203.0855 0.07
204.0935 C16H12+ 1 204.0934 0.92
205.1012 C16H13+ 1 205.1012 0.26
216.0931 C17H12+ 1 216.0934 -1.12
217.1013 C17H13+ 1 217.1012 0.48
218.1091 C17H14+ 1 218.109 0.31
231.1178 C18H15+ 1 231.1168 4.12
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
58.0651 88683 49
70.0651 47059.9 26
72.0807 16897.1 9
77.0385 30847 17
79.0543 73105.9 40
84.0808 314845.7 175
85.0888 33209.2 18
91.0543 1788465.8 999
103.0543 126766.7 70
105.0699 1566495.2 875
115.0542 296916.3 165
117.0699 1464482.5 818
128.0622 64152.5 35
129.07 535112.5 298
141.0699 209355 116
142.0782 37613.5 21
153.0701 104416.1 58
154.0778 71305.4 39
155.0603 64200.2 35
155.0855 435779.2 243
165.07 54932.4 30
178.0778 526929.2 294
179.0855 508398.1 283
189.0693 44593.5 24
190.0777 209247.2 116
191.0856 1362541.9 761
192.0932 249588.3 139
193.1014 118197.3 66
202.0775 84308.6 47
203.0855 961853 537
204.0935 524592.3 293
205.1012 534426 298
216.0931 64354.4 35
217.1013 416526.6 232
218.1091 730676.1 408
231.1178 37919.8 21
//
