ACCESSION: MSBNK-Athens_Univ-AU222905
RECORD_TITLE: Normianserin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 251.1543
MS$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$SPLASH: splash10-00kf-0910000000-766a4e82dc3179b7a308
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0494 C8H6N+ 1 116.0495 -0.64
116.0606 C9H8+ 1 116.0621 -12.84
117.0568 C8H7N+ 1 117.0573 -4.3
118.0647 C8H8N+ 1 118.0651 -3.79
119.0707 C7[13]CH8N+ 1 119.069 13.89
120.08 C8H10N+ 1 120.0808 -6.87
126.0448 C10H6+ 1 126.0464 -12.67
127.0537 C10H7+ 1 127.0542 -4.44
128.0502 C9H6N+ 1 128.0495 5.72
128.0612 C10H8+ 1 128.0621 -6.29
129.0685 C10H9+ 1 129.0699 -11.01
131.0708 C9H9N+ 1 131.073 -16.75
132.0692 C8H8N2+ 1 132.0682 7.77
132.0798 C9H10N+ 1 132.0808 -7.73
139.0524 C11H7+ 1 139.0542 -12.87
140.0485 C10H6N+ 1 140.0495 -6.68
141.0693 C11H9+ 1 141.0699 -3.96
142.064 C10H8N+ 1 142.0651 -7.72
143.0721 C10H9N+ 1 143.073 -5.76
144.0798 C10H10N+ 1 144.0808 -7.01
145.0639 C8H7N3+ 2 145.0634 2.78
145.0761 C9H9N2+ 1 145.076 0.81
146.0619 C9H8NO+ 1 146.06 13
146.096 C10H12N+ 1 146.0964 -3.15
147.0909 C9H11N2+ 1 147.0917 -5.48
151.055 C12H7+ 1 151.0542 5.06
152.0613 C12H8+ 1 152.0621 -4.71
153.0676 C12H9+ 1 153.0699 -14.6
155.0599 C10H7N2+ 1 155.0604 -3.35
156.0803 C11H10N+ 1 156.0808 -2.97
157.0877 C11H11N+ 1 157.0886 -5.52
158.0962 C11H12N+ 1 158.0964 -1.48
159.0909 C10H11N2+ 1 159.0917 -5.17
168.0799 C12H10N+ 1 168.0808 -5.3
169.065 C12H9O+ 2 169.0648 1.2
176.06 C14H8+ 1 176.0621 -11.79
177.0683 C14H9+ 1 177.0699 -8.72
179.0605 C12H7N2+ 1 179.0604 0.47
179.0833 C14H11+ 1 179.0855 -12.19
180.0805 C13H10N+ 1 180.0808 -1.32
181.0861 C13H11N+ 1 181.0886 -14.05
181.0993 C14H13+ 1 181.1012 -10.44
182.0962 C13H12N+ 1 182.0964 -1.2
189.0686 C15H9+ 1 189.0699 -6.85
190.0761 C15H10+ 1 190.0777 -8.64
191.0842 C15H11+ 1 191.0855 -7.02
192.0808 C14H10N+ 1 192.0808 0.37
193.0881 C14H11N+ 1 193.0886 -2.78
194.0928 C13[13]CH11N+ 1 194.0925 1.57
202.0766 C16H10+ 1 202.0777 -5.46
203.0838 C16H11+ 1 203.0855 -8.26
205.0866 C15H11N+ 1 205.0886 -9.88
208.1112 C15H14N+ 1 208.1121 -4.42
215.0832 C17H11+ 1 215.0855 -11.02
216.0822 C16H10N+ 1 216.0808 6.46
217.0876 C16H11N+ 1 217.0886 -4.67
218.0957 C16H12N+ 1 218.0964 -3.26
219.1003 C15[13]CH12N+ 1 219.1003 -0.24
220.1116 C16H14N+ 1 220.1121 -2.32
221.1061 C15H13N2+ 1 221.1073 -5.54
222.127 C16H16N+ 1 222.1277 -3.43
231.1033 C17H13N+ 1 231.1043 -4.09
232.1111 C17H14N+ 1 232.1121 -4.04
233.109 C16H13N2+ 1 233.1073 7.16
234.1106 C16H14N2+ 1 234.1151 -19.45
235.1234 C16H15N2+ 1 235.123 2
249.1431 C17H17N2+ 1 249.1386 17.81
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
116.0494 2016 42
116.0606 2544 53
117.0568 10244 213
118.0647 15072 314
119.0707 1920 40
120.08 4760 99
126.0448 592 12
127.0537 804 16
128.0502 1100 22
128.0612 6376 133
129.0685 2760 57
131.0708 3296 68
132.0692 1976 41
132.0798 8520 177
139.0524 436 9
140.0485 432 9
141.0693 1484 30
142.064 1316 27
143.0721 5072 105
144.0798 4696 98
145.0639 776 16
145.0761 1172 24
146.0619 320 6
146.096 1484 30
147.0909 5476 114
151.055 332 6
152.0613 4668 97
153.0676 1156 24
155.0599 752 15
156.0803 892 18
157.0877 776 16
158.0962 1300 27
159.0909 1076 22
168.0799 500 10
169.065 476 9
176.06 956 19
177.0683 2296 47
179.0605 324 6
179.0833 6080 126
180.0805 2576 53
181.0861 796 16
181.0993 1424 29
182.0962 312 6
189.0686 1068 22
190.0761 720 15
191.0842 2356 49
192.0808 5312 110
193.0881 47852 999
194.0928 9036 188
202.0766 1012 21
203.0838 780 16
205.0866 2748 57
208.1112 8276 172
215.0832 340 7
216.0822 616 12
217.0876 4888 102
218.0957 7816 163
219.1003 1952 40
220.1116 1508 31
221.1061 820 17
222.127 320 6
231.1033 400 8
232.1111 904 18
233.109 752 15
234.1106 324 6
235.1234 420 8
249.1431 396 8
//
