ACCESSION: MSBNK-Athens_Univ-AU222902
RECORD_TITLE: Normianserin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2229
CH$NAME: Normianserin
CH$NAME: Desmethylmianserin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H18N2
CH$EXACT_MASS: 250.1469986
CH$SMILES: c1ccc2c(c1)Cc3ccccc3N4C2CNCC4
CH$IUPAC: InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2
CH$LINK: CAS
71936-92-0
CH$LINK: PUBCHEM
CID:115194
CH$LINK: INCHIKEY
ZBILSSSEXRZGKS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
103070
CH$LINK: COMPTOX
DTXSID20891477
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 7.3 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$FOCUSED_ION: BASE_PEAK 251.1537
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1543
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$SPLASH: splash10-0udi-0190000000-d170da0c4a7187f26acc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0642 C8H8N+ 1 118.0651 -8
120.08 C8H10N+ 1 120.0808 -6.6
130.0641 C9H8N+ 1 130.0651 -7.92
132.0795 C9H10N+ 1 132.0808 -9.29
134.0958 C9H12N+ 1 134.0964 -4.71
144.0796 C10H10N+ 1 144.0808 -7.91
146.0953 C10H12N+ 1 146.0964 -7.87
147.0904 C9H11N2+ 1 147.0917 -8.8
158.0952 C11H12N+ 1 158.0964 -7.7-
167.0838 C13H11+ 1 167.0855 -10.27
179.0836 C14H11+ 1 179.0855 -11.01
194.0946 C14H12N+ 1 194.0964 -9.17
196.1114 C14H14N+ 1 196.1121 -3.61
206.0956 C15H12N+ 1 206.0964 -3.9
208.1115 C15H14N+ 1 208.1121 -2.8
209.1146 C14[13]CH14N+ 1 209.1153 -3.35
222.1268 C16H16N+ 1 222.1277 -4.33
223.1235 C15H15N2+ 1 223.123 2.52
234.1271 C17H16N+ 1 234.1277 -2.71
251.1539 C17H19N2+ 1 251.1543 -1.59
252.1572 C16[13]CH19N2+ 1 252.1574 -0.79
253.1599 C15[13]C2H19N2+ 1 253.1606 -2.77
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
118.0642 19064 40
120.08 16352 35
130.0641 3124 6
132.0795 32416 68
134.0958 6864 14
144.0796 7956 16
146.0953 2860 6
147.0904 19200 41
158.0952 11588 24
167.0838 5752 12
179.0836 4008 8
194.0946 2668 5
196.1114 4608 9
206.0956 2940 6
208.1115 187660 395
209.1146 27676 58
222.1268 4264 8
223.1235 2536 5
234.1271 20772 43
251.1539 473424 999
252.1572 73220 155
253.1599 5140 11
//
