ACCESSION: MSBNK-Athens_Univ-AU201604
RECORD_TITLE: N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2016
CH$NAME: N,N-Didesvenlafaxine
CH$NAME: Dinorvenlafaxine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H23NO2
CH$EXACT_MASS: 249.1728790
CH$SMILES: COC1=CC=C(C=C1)C(CN)C1(O)CCCCC1
CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
CH$LINK: CAS
93413-77-5
CH$LINK: CHEBI
83446
CH$LINK: PUBCHEM
CID:9795857
CH$LINK: INCHIKEY
SUQHIQRIIBKNOR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7971623
CH$LINK: COMPTOX
DTXSID50891440
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 250.1801
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-00di-0900000000-1cc53d5bc77bec9cb233
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -7.16
116.0614 C9H8+ 1 116.0621 -5.25
117.0678 C9H9+ 1 117.0699 -17.99
118.0654 C8H8N+ 1 118.0651 2.16
119.0846 C9H11+ 1 119.0855 -7.56
121.0639 C8H9O+ 1 121.0648 -7.27
122.0676 C7[13]CH9O+ 1 122.0682 -4.92
127.0534 C10H7+ 1 127.0542 -6.71
128.0618 C10H8+ 1 128.0621 -1.91
129.0683 C10H9+ 1 129.0699 -11.85
130.0755 C10H10+ 1 130.0777 -16.88
131.0486 C9H7O+ 1 131.0491 -3.96
132.0562 C9H8O+ 1 132.057 -6.16
133.0623 C9H9O+ 1 133.0648 -18.92
135.0667 C8H9NO+ 1 135.0679 -8.89
135.0796 C9H11O+ 1 135.0804 -6.53
141.0683 C11H9+ 1 141.0699 -11.27
142.0762 C11H10+ 1 142.0777 -10.37
143.0839 C11H11+ 1 143.0855 -11.23
144.0558 C10H8O+ 1 144.057 -8.21
145.0639 C10H9O+ 1 145.0648 -5.81
146.0709 C10H10O+ 1 146.0726 -11.49
147.0789 C10H11O+ 1 147.0804 -10.57
148.0831 C9[13]CH11O+ 1 148.0838 -4.73
155.0854 C12H11+ 1 155.0855 -0.72
158.0718 C11H10O+ 1 158.0726 -4.9
159.0788 C11H11O+ 1 159.0804 -10.59
160.0849 C6H12N2O3+ 2 160.0842 4.04
161.095 C11H13O+ 1 161.0961 -6.66
171.0801 C12H11O+ 1 171.0804 -1.78
172.0865 C12H12O+ 1 172.0883 -10.11
173.0945 C12H13O+ 1 173.0961 -9.21
174.1 C7H14N2O3+ 2 174.0999 0.84
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
115.0534 2336 118
116.0614 320 16
117.0678 1016 51
118.0654 344 17
119.0846 660 33
121.0639 19640 999
122.0676 1816 92
127.0534 348 17
128.0618 1500 76
129.0683 1480 75
130.0755 308 15
131.0486 1296 65
132.0562 2512 127
133.0623 692 35
135.0667 388 19
135.0796 1268 64
141.0683 1004 51
142.0762 428 21
143.0839 304 15
144.0558 1960 99
145.0639 1456 74
146.0709 640 32
147.0789 8932 454
148.0831 1012 51
155.0854 344 17
158.0718 3864 196
159.0788 3832 194
160.0849 716 36
161.095 1332 67
171.0801 320 16
172.0865 416 21
173.0945 3336 169
174.1 824 41
//
