ACCESSION: MSBNK-Athens_Univ-AU222904
RECORD_TITLE: Normianserin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 251.154
MS$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$SPLASH: splash10-052f-0930000000-9b2b351351b757bcac29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0513 C8H6N+ 1 116.0495 15.93
116.06 C9H8+ 1 116.0621 -17.63
117.0565 C8H7N+ 1 117.0573 -6.77
117.0689 C9H9+ 1 117.0699 -8.36
118.0643 C8H8N+ 1 118.0651 -7.38
119.0847 C9H11+ 1 119.0855 -6.55
120.0801 C8H10N+ 1 120.0808 -5.73
127.0526 C10H7+ 1 127.0542 -12.41
128.0486 C9H6N+ 1 128.0495 -6.98
128.0615 C10H8+ 1 128.0621 -4.56
129.0688 C10H9+ 1 129.0699 -8.3
131.0494 C9H7O+ 2 131.0491 1.65
131.0705 C9H9N+ 1 131.073 -18.96
131.083 C10H11+ 1 131.0855 -19.4
132.0685 C8H8N2+ 1 132.0682 2.27
132.0798 C9H10N+ 1 132.0808 -7.59
134.0945 C9H12N+ 1 134.0964 -14.56
141.0679 C11H9+ 1 141.0699 -13.87
142.064 C10H8N+ 1 142.0651 -8.18
143.0717 C10H9N+ 1 143.073 -8.7
144.0793 C10H10N+ 1 144.0808 -10.31
145.0742 C9H9N2+ 1 145.076 -12.74
146.0836 C9H10N2+ 1 146.0838 -1.46
146.0948 C10H12N+ 1 146.0964 -11.03
147.0907 C9H11N2+ 1 147.0917 -6.32
152.0608 C12H8+ 1 152.0621 -8.02
153.0675 C12H9+ 1 153.0699 -15.28
155.059 C10H7N2+ 1 155.0604 -8.8
156.08 C11H10N+ 1 156.0808 -5.02
157.0869 C11H11N+ 1 157.0886 -10.77
158.0952 C11H12N+ 1 158.0964 -8.02
159.0904 C10H11N2+ 1 159.0917 -7.72
160.0993 C10H12N2+ 1 160.0995 -0.96
165.0688 C13H9+ 1 165.0699 -6.8
166.0759 C13H10+ 1 166.0777 -10.89
167.0843 C13H11+ 1 167.0855 -7.57
176.0629 C14H8+ 1 176.0621 4.94
177.0705 C14H9+ 1 177.0699 3.75
180.0821 C13H10N+ 1 180.0808 7.26
181.0856 C13H11N+ 1 181.0886 -16.75
181.0995 C14H13+ 1 181.1012 -9.07
190.0763 C15H10+ 1 190.0777 -7.34
191.0844 C15H11+ 1 191.0855 -5.72
192.0808 C14H10N+ 1 192.0808 0.05
193.0878 C14H11N+ 1 193.0886 -4.34
194.0936 C13[13]CH11N+ 1 194.0925 5.48
196.111 C14H14N+ 1 196.1121 -5.71
202.0761 C16H10+ 1 202.0777 -8.15
203.0852 C16H11+ 1 203.0855 -1.59
205.0871 C15H11N+ 1 205.0886 -7.31
208.1115 C15H14N+ 1 208.1121 -2.7
210.119 C14H14N2+ 1 210.1151 18.14
217.0886 C16H11N+ 1 217.0886 0.09
219.1016 C16H13N+ 1 219.1043 -11.97
220.111 C16H14N+ 1 220.1121 -5.03
221.1067 C15H13N2+ 1 221.1073 -2.76
222.1271 C16H16N+ 1 222.1277 -2.68
223.1273 C15H15N2+ 1 223.123 19.57
231.1011 C17H13N+ 1 231.1043 -13.51
232.1107 C17H14N+ 1 232.1121 -6.06
233.1164 C17H15N+ 1 233.1199 -14.89
234.1267 C17H16N+ 1 234.1277 -4.25
235.1243 C16H15N2+ 1 235.123 5.62
249.138 C17H17N2+ 1 249.1386 -2.59
251.1535 C17H19N2+ 1 251.1543 -3.2
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
116.0513 1652 27
116.06 2192 36
117.0565 8592 143
117.0689 3384 56
118.0643 23560 393
119.0847 560 9
120.0801 17212 287
127.0526 672 11
128.0486 756 12
128.0615 4592 76
129.0688 4984 83
131.0494 404 6
131.0705 4556 76
131.083 868 14
132.0685 1836 30
132.0798 21280 355
134.0945 908 15
141.0679 1656 27
142.064 604 10
143.0717 6352 105
144.0793 7996 133
145.0742 1664 27
146.0836 572 9
146.0948 4040 67
147.0907 15272 254
152.0608 2676 44
153.0675 704 11
155.059 780 13
156.08 852 14
157.0869 1040 17
158.0952 5468 91
159.0904 1760 29
160.0993 1084 18
165.0688 5556 92
166.0759 6188 103
167.0843 3856 64
176.0629 592 9
177.0705 672 11
180.0821 2200 36
181.0856 656 10
181.0995 4204 70
190.0763 472 7
191.0844 1764 29
192.0808 2756 45
193.0878 51736 863
194.0936 10844 180
196.111 2120 35
202.0761 1148 19
203.0852 596 9
205.0871 3080 51
208.1115 59872 999
210.119 1076 17
217.0886 2468 41
219.1016 3352 55
220.111 3180 53
221.1067 1372 22
222.1271 2796 46
223.1273 676 11
231.1011 320 5
232.1107 1388 23
233.1164 604 10
234.1267 2052 34
235.1243 988 16
249.138 3272 54
251.1535 1848 30
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