ACCESSION: MSBNK-Athens_Univ-AU222903
RECORD_TITLE: Normianserin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.2 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$FOCUSED_ION: BASE_PEAK 251.154
MS$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$SPLASH: splash10-0a4i-0690000000-69a307ef0043c0d193ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.68
116.0604 C9H8+ 1 116.0621 -13.91
117.0567 C8H7N+ 1 117.0573 -5.07
117.0696 C9H9+ 1 117.0699 -2.44
118.0646 C8H8N+ 1 118.0651 -4.74
120.08 C8H10N+ 1 120.0808 -6.17
128.062 C10H8+ 1 128.0621 -0.09
129.0688 C10H9+ 1 129.0699 -8.14
131.0705 C9H9N+ 1 131.073 -18.78
131.0849 C10H11+ 1 131.0855 -5.02
132.0799 C9H10N+ 1 132.0808 -6.76
134.095 C9H12N+ 1 134.0964 -10.68
143.072 C10H9N+ 1 143.073 -6.3
145.086 C10H11N+ 1 145.0886 -17.76
146.0954 C10H12N+ 1 146.0964 -6.97
147.0906 C9H11N2+ 1 147.0917 -7.06
156.0793 C11H10N+ 1 156.0808 -9.34
160.0972 C10H12N2+ 1 160.0995 -14.56
166.0751 C13H10+ 1 166.0777 -15.88
167.0843 C13H11+ 1 167.0855 -7.54
178.0759 C14H10+ 1 178.0777 -9.99
179.0842 C14H11+ 1 179.0855 -7.48
181.0992 C14H13+ 1 181.1012 -10.64
191.0847 C15H11+ 1 191.0855 -4.12
194.0942 C14H12N+ 1 194.0964 -11.26
196.1111 C14H14N+ 1 196.1121 -5.07
204.0797 C15H10N+ 1 204.0808 -5.29
205.0868 C15H11N+ 1 205.0886 -8.93
207.1015 C15H13N+ 1 207.1043 -13.4
208.1118 C15H14N+ 1 208.1121 -1.23
209.1147 C14[13]CH14N+ 1 209.1153 -2.87
210.1183 C13[13]C2H14N+ 1 210.1193 -5.15
218.0959 C16H12N+ 1 218.0964 -2.32
219.103 C16H13N+ 1 219.1043 -5.89
220.1111 C16H14N+ 1 220.1121 -4.37
221.1096 C15H13N2+ 1 221.1073 10.22
223.1243 C15H15N2+ 1 223.123 5.93
224.1278 C15H16N2+ 1 224.1308 -13.28
232.1114 C17H14N+ 1 232.1121 -3.09
234.1267 C17H16N+ 1 234.1277 -4.45
249.1382 C17H17N2+ 1 249.1386 -1.61
251.1536 C17H19N2+ 1 251.1543 -2.84
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
115.0536 5776 30
116.0604 992 5
117.0567 3560 18
117.0696 4060 21
118.0646 29032 152
120.08 32076 168
128.062 1416 7
129.0688 5812 30
131.0705 2692 14
131.0849 1332 6
132.0799 44500 233
134.095 3136 16
143.072 3864 20
145.086 2240 11
146.0954 4724 24
147.0906 28344 148
156.0793 1356 7
160.0972 1780 9
166.0751 1104 5
167.0843 1028 5
178.0759 3324 17
179.0842 7548 39
181.0992 2304 12
191.0847 1136 5
194.0942 8360 43
196.1111 5592 29
204.0797 3784 19
205.0868 3540 18
207.1015 4176 21
208.1118 190480 999
209.1147 26972 141
210.1183 1832 9
218.0959 4016 21
219.103 4896 25
220.1111 3500 18
221.1096 1548 8
223.1243 2528 13
224.1278 968 5
232.1114 1600 8
234.1267 11176 58
249.1382 10308 54
251.1536 37440 196
//
