ACCESSION: MSBNK-Athens_Univ-AU222911
RECORD_TITLE: Normianserin; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 251.1568
MS$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: splash10-00kf-0910000000-b1197678ee89d388e706
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.055 C9H7+ 1 115.0542 6.63
116.0518 C8H6N+ 1 116.0495 19.62
116.0611 C9H8+ 1 116.0621 -8.43
117.058 C8H7N+ 1 117.0573 6.17
118.0657 C8H8N+ 1 118.0651 4.82
119.0711 C7[13]CH8N+ 1 119.069 17.52
120.0812 C8H10N+ 1 120.0808 3.83
121.0847 C7[13]CH10N+ 1 121.0847 0.3
127.0547 C10H7+ 1 127.0542 3.78
128.0501 C9H6N+ 1 128.0495 4.91
128.0625 C10H8+ 1 128.0621 3.8
129.07 C10H9+ 1 129.0699 0.68
130.0659 C9H8N+ 1 130.0651 5.61
131.0717 C8[13]CH8N+ 1 131.069 20.52
132.0689 C8H8N2+ 1 132.0682 5.49
132.0812 C9H10N+ 1 132.0808 3.41
133.085 C8[13]CH10N+ 1 133.0847 2.04
141.0703 C11H9+ 1 141.0699 3.01
142.0659 C10H8N+ 1 142.0651 5.28
143.0734 C10H9N+ 1 143.073 3.4
144.0811 C10H10N+ 1 144.0808 2.58
145.0781 C9H9N2+ 1 145.076 14.22
146.0967 C10H12N+ 1 146.0964 1.9
147.0921 C9H11N2+ 1 147.0917 3.02
148.0953 C8[13]CH11N2+ 1 148.0956 -1.58
152.0623 C12H8+ 1 152.0621 1.91
153.0696 C12H9+ 1 153.0699 -1.69
155.0606 C10H7N2+ 1 155.0604 1.18
156.0811 C11H10N+ 1 156.0808 1.79
157.0894 C11H11N+ 1 157.0886 4.93
158.097 C11H12N+ 1 158.0964 3.54
159.0927 C10H11N2+ 1 159.0917 6.14
164.0619 C13H8+ 1 164.0621 -0.89
165.0706 C13H9+ 1 165.0699 4.18
166.0776 C13H10+ 1 166.0777 -0.7
167.0819 C12[13]CH10+ 1 167.0816 1.71
176.0626 C14H8+ 1 176.0621 2.9
177.07 C14H9+ 1 177.0699 0.67
178.0786 C14H10+ 1 178.0777 5.31
179.0847 C14H11+ 1 179.0855 -4.41
180.0824 C13H10N+ 1 180.0808 8.95
181.0882 C13H11N+ 1 181.0886 -2.03
181.102 C14H13+ 1 181.1012 4.67
189.0708 C15H9+ 1 189.0699 4.72
190.0778 C15H10+ 1 190.0777 0.35
191.0857 C15H11+ 1 191.0855 0.75
192.0817 C14H10N+ 1 192.0808 5.06
193.0898 C14H11N+ 1 193.0886 6.18
194.0944 C13[13]CH11N+ 1 194.0925 9.8
202.0791 C16H10+ 1 202.0777 6.83
203.0841 C16H11+ 1 203.0855 -7.09
204.082 C15H10N+ 1 204.0808 5.84
205.0868 C15H11N+ 1 205.0886 -8.7
206.0975 C15H12N+ 1 206.0964 5.27
207.1043 C15H13N+ 1 207.1043 0.03
208.113 C15H14N+ 1 208.1121 4.21
209.1161 C14[13]CH14N+ 1 209.116 0.46
216.0825 C16H10N+ 1 216.0808 8.06
217.0897 C16H11N+ 1 217.0886 5.1
218.0972 C16H12N+ 1 218.0964 3.7
219.1023 C16H13N+ 1 219.1043 -8.99
220.1122 C16H14N+ 1 220.1121 0.76
221.1098 C15H13N2+ 1 221.1073 11.11
222.1281 C16H16N+ 1 222.1277 1.83
232.113 C17H14N+ 1 232.1121 3.81
233.1108 C16H13N2+ 1 233.1073 15
235.124 C16H15N2+ 1 235.123 4.24
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
115.055 89624 214
116.0518 9672 23
116.0611 17792 42
117.058 67648 161
118.0657 101344 242
119.0711 10588 25
120.0812 40340 96
121.0847 3356 8
127.0547 5488 13
128.0501 7708 18
128.0625 33816 80
129.07 17336 41
130.0659 137236 328
131.0717 22760 54
132.0689 10244 24
132.0812 60540 144
133.085 4940 11
141.0703 7032 16
142.0659 6404 15
143.0734 30916 73
144.0811 31908 76
145.0781 5416 12
146.0967 7472 17
147.0921 30588 73
148.0953 3172 7
152.0623 12340 29
153.0696 5724 13
155.0606 6680 15
156.0811 5136 12
157.0894 3484 8
158.097 7336 17
159.0927 8100 19
164.0619 2092 5
165.0706 91096 217
166.0776 48992 117
167.0819 9212 22
176.0626 6364 15
177.07 12252 29
178.0786 117808 281
179.0847 39656 94
180.0824 16684 39
181.0882 4956 11
181.102 10000 23
189.0708 7120 17
190.0778 4692 11
191.0857 13428 32
192.0817 41948 100
193.0898 417524 999
194.0944 58364 139
202.0791 9440 22
203.0841 3900 9
204.082 50624 121
205.0868 14572 34
206.0975 68788 164
207.1043 40364 96
208.113 55196 132
209.1161 9328 22
216.0825 2932 7
217.0897 28788 68
218.0972 42792 102
219.1023 14048 33
220.1122 8988 21
221.1098 4684 11
222.1281 2680 6
232.113 4996 11
233.1108 2956 7
235.124 3352 8
//
