ACCESSION: MSBNK-Athens_Univ-AU222910
RECORD_TITLE: Normianserin; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.281 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 251.1567
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-05nf-0930000000-30b2f1c9304cf4508be8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.055 C9H7+ 1 115.0542 6.7
116.061 C8[13]CH7+ 1 116.0581 24.87
117.0579 C8H7N+ 1 117.0573 5.23
117.0703 C9H9+ 1 117.0699 3.68
118.0658 C8H8N+ 1 118.0651 5.88
119.071 C7[13]CH8N+ 1 119.069 16.21
119.0852 C9H11+ 1 119.0855 -2.8
120.0814 C8H10N+ 1 120.0808 5.41
121.0848 C7[13]CH10N+ 1 121.0847 1.07
127.0541 C10H7+ 1 127.0542 -0.66
128.05 C9H6N+ 1 128.0495 4.25
128.0625 C10H8+ 1 128.0621 3.22
129.0702 C10H9+ 1 129.0699 2.43
130.0658 C9H8N+ 1 130.0651 4.88
131.0716 C9H9N+ 1 131.073 -10.21
131.085 C10H11+ 1 131.0855 -4.02
132.0686 C8H8N2+ 1 132.0682 2.96
132.0813 C9H10N+ 1 132.0808 4.12
133.0844 C8[13]CH10N+ 1 133.0847 -2.06
134.097 C9H12N+ 1 134.0964 4.32
141.0708 C11H9+ 1 141.0699 6.67
142.066 C10H8N+ 1 142.0651 6.51
143.0733 C10H9N+ 1 143.073 2.65
144.0811 C10H10N+ 1 144.0808 2.25
145.0776 C9H9N2+ 1 145.076 10.67
145.0866 C9[13]CH10N+ 1 145.0847 13.12
146.0967 C10H12N+ 1 146.0964 2.09
147.0923 C9H11N2+ 1 147.0917 4.35
148.0953 C8[13]CH11N2+ 1 148.0956 -1.59
152.0622 C12H8+ 1 152.0621 0.83
153.0704 C12H9+ 1 153.0699 3.64
155.0606 C10H7N2+ 1 155.0604 1.41
156.0808 C11H10N+ 1 156.0808 0.43
157.0888 C11H11N+ 1 157.0886 1.54
158.0968 C11H12N+ 1 158.0964 2.68
159.0934 C10H11N2+ 1 159.0917 10.71
160.0999 C10H12N2+ 1 160.0995 2.23
165.0704 C13H9+ 1 165.0699 3.4
166.0781 C13H10+ 1 166.0777 2.14
167.0833 C13H11+ 1 167.0855 -13.21
177.0709 C14H9+ 1 177.0699 5.78
178.0783 C14H10+ 1 178.0777 3.26
179.0857 C14H11+ 1 179.0855 0.97
180.0841 C13H10N+ 1 180.0808 18.55
181.102 C14H13+ 1 181.1012 4.66
182.105 C13[13]CH13+ 1 182.1051 -0.71
189.0698 C15H9+ 1 189.0699 -0.38
190.0773 C15H10+ 1 190.0777 -1.85
191.0856 C15H11+ 1 191.0855 0.55
192.0817 C14H10N+ 1 192.0808 4.84
193.0897 C14H11N+ 1 193.0886 5.75
194.0951 C14H12N+ 1 194.0964 -6.81
195.1001 C13[13]CH12N+ 1 195.1003 -1.26
196.1127 C14H14N+ 1 196.1121 2.99
202.0788 C16H10+ 1 202.0777 5.26
203.0856 C16H11+ 1 203.0855 0.56
204.0818 C15H10N+ 1 204.0808 4.97
205.0883 C15H11N+ 1 205.0886 -1.61
206.0973 C15H12N+ 1 206.0964 4.36
207.1045 C15H13N+ 1 207.1043 1.24
208.1133 C15H14N+ 1 208.1121 5.86
209.1166 C15H15N+ 1 209.1199 -15.89
210.1227 C14[13]CH15N+ 1 210.1238 -5.28
217.0892 C16H11N+ 1 217.0886 2.82
218.0975 C16H12N+ 1 218.0964 4.87
219.104 C16H13N+ 1 219.1043 -1.34
220.1124 C16H14N+ 1 220.1121 1.45
221.1112 C15H13N2+ 1 221.1073 17.3
222.1291 C16H16N+ 1 222.1277 6.14
223.1282 C15[13]CH16N+ 1 223.1316 -15.18
232.1131 C17H14N+ 1 232.1121 4.27
234.1286 C17H16N+ 1 234.1277 3.83
235.1255 C16H15N2+ 1 235.123 10.82
249.1397 C17H17N2+ 1 249.1386 4.2
250.1451 C16[13]CH17N2+ 1 250.1425 10.43
251.1556 C17H19N2+ 1 251.1543 5.15
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
115.055 72560 172
116.061 11652 27
117.0579 58708 139
117.0703 19644 46
118.0658 157004 373
119.071 17360 41
119.0852 2232 5
120.0814 120400 286
121.0848 7980 18
127.0541 3180 7
128.05 2828 6
128.0625 21856 51
129.0702 32752 77
130.0658 135512 321
131.0716 25508 60
131.085 3412 8
132.0686 11016 26
132.0813 147296 349
133.0844 13644 32
134.097 3304 7
141.0708 7112 16
142.066 3988 9
143.0733 35072 83
144.0811 45352 107
145.0776 9024 21
145.0866 7696 18
146.0967 20092 47
147.0923 100176 237
148.0953 9652 22
152.0622 3284 7
153.0704 2416 5
155.0606 4956 11
156.0808 5332 12
157.0888 3924 9
158.0968 28412 67
159.0934 7640 18
160.0999 6924 16
165.0704 20572 48
166.0781 27780 65
167.0833 7812 18
177.0709 3528 8
178.0783 58688 139
179.0857 45136 107
180.0841 11556 27
181.102 22788 54
182.105 4244 10
189.0698 2228 5
190.0773 3024 7
191.0856 10992 26
192.0817 12704 30
193.0897 388612 923
194.0951 74012 175
195.1001 8568 20
196.1127 8544 20
202.0788 4044 9
203.0856 3572 8
204.0818 38576 91
205.0883 17560 41
206.0973 54352 129
207.1045 43836 104
208.1133 420492 999
209.1166 51884 123
210.1227 3624 8
217.0892 11288 26
218.0975 51504 122
219.104 23564 55
220.1124 18104 43
221.1112 8508 20
222.1291 12436 29
223.1282 3252 7
232.1131 8248 19
234.1286 9500 22
235.1255 4336 10
249.1397 16620 39
250.1451 3044 7
251.1556 8260 19
//
