ACCESSION: MSBNK-Eawag-EA282107
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0fr6-2930000000-c348567e54820b6ddff3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.96
65.0387 C5H5+ 1 65.0386 1.74
70.0651 C4H8N+ 1 70.0651 -0.79
77.0386 C6H5+ 1 77.0386 0.56
79.0543 C6H7+ 1 79.0542 0.93
84.0808 C5H10N+ 1 84.0808 0.05
91.0542 C7H7+ 1 91.0542 0.15
103.0543 C8H7+ 1 103.0542 0.42
105.0699 C8H9+ 1 105.0699 0.03
115.0542 C9H7+ 1 115.0542 -0.41
117.0699 C9H9+ 1 117.0699 -0.14
128.062 C10H8+ 1 128.0621 -0.4
129.0699 C10H9+ 1 129.0699 -0.13
141.0699 C11H9+ 1 141.0699 0.02
142.0781 C11H10+ 1 142.0777 2.59
152.0619 C12H8+ 1 152.0621 -1.19
153.0699 C12H9+ 1 153.0699 0.02
154.0777 C12H10+ 1 154.0777 -0.01
155.0603 C10H7N2+ 1 155.0604 -0.74
155.0854 C12H11+ 1 155.0855 -0.75
165.07 C13H9+ 1 165.0699 0.57
178.0777 C14H10+ 1 178.0777 -0.12
179.0855 C14H11+ 1 179.0855 -0.32
189.0698 C15H9+ 1 189.0699 -0.46
190.0776 C15H10+ 1 190.0777 -0.48
191.0855 C15H11+ 1 191.0855 -0.09
192.0931 C15H12+ 1 192.0934 -1.57
193.1007 C15H13+ 1 193.1012 -2.73
202.0778 C16H10+ 1 202.0777 0.59
203.0854 C16H11+ 1 203.0855 -0.48
204.0932 C16H12+ 1 204.0934 -0.94
205.1011 C16H13+ 1 205.1012 -0.42
215.0857 C17H11+ 1 215.0855 0.62
216.0933 C17H12+ 1 216.0934 -0.05
217.1011 C17H13+ 1 217.1012 -0.31
218.109 C17H14+ 1 218.109 -0.15
231.1158 C18H15+ 1 231.1168 -4.31
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
58.0651 77646.3 48
65.0387 26211.5 16
70.0651 54333 34
77.0386 90708.9 56
79.0543 180542.5 113
84.0808 210159 131
91.0542 1591188.2 999
103.0543 195930 123
105.0699 999126.2 627
115.0542 614722.1 385
117.0699 968886.2 608
128.062 228458 143
129.0699 394591.4 247
141.0699 182389.4 114
142.0781 20282 12
152.0619 27047.4 16
153.0699 137767 86
154.0777 84900.1 53
155.0603 154677.5 97
155.0854 167623.4 105
165.07 148877.9 93
178.0777 791511.5 496
179.0855 297235.7 186
189.0698 146456.5 91
190.0776 359374.5 225
191.0855 1092136.5 685
192.0931 175801.7 110
193.1007 45295.9 28
202.0778 297059.1 186
203.0854 1169499 734
204.0932 363346 228
205.1011 186925.5 117
215.0857 111618.7 70
216.0933 73905 46
217.1011 591796.1 371
218.109 237186.9 148
231.1158 21827.6 13
//
