ACCESSION: MSBNK-Eawag-EQ327703
RECORD_TITLE: Normianserin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3277
CH$NAME: Normianserin
CH$NAME: N-desmethylmianserin
CH$NAME: 1,2,3,4,10,14b-Hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H18N2
CH$EXACT_MASS: 250.14700
CH$SMILES: C3c1ccccc1C2CNCCN2c4ccccc34
CH$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$LINK: CAS
76134-77-5
CH$LINK: PUBCHEM
CID:115194
CH$LINK: INCHIKEY
ZBILSSSEXRZGKS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
103070
CH$LINK: COMPTOX
DTXSID20891477
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.1539
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0pb9-0690000000-3ea187f982a3e4df34ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
58.0651 C3H8N+ 1 58.0651 -1.13
71.0603 C3H7N2+ 1 71.0604 -1.05
77.0383 C6H5+ 1 77.0386 -3.98
83.0603 C4H7N2+ 1 83.0604 -1.26
84.068 C4H8N2+ 1 84.0682 -1.78
91.0541 C7H7+ 1 91.0542 -1.06
92.0493 C6H6N+ 1 92.0495 -2.34
93.0572 C6H7N+ 1 93.0573 -0.65
93.0698 C7H9+ 1 93.0699 -0.39
103.0542 C8H7+ 1 103.0542 -0.36
105.0698 C8H9+ 1 105.0699 -0.73
106.065 C7H8N+ 1 106.0651 -0.71
115.0541 C9H7+ 1 115.0542 -1.01
116.0619 C9H8+ 1 116.0621 -1.05
117.0572 C8H7N+ 1 117.0573 -1.12
117.0698 C9H9+ 1 117.0699 -0.57
118.065 C8H8N+ 1 118.0651 -0.9
119.073 C8H9N+ 1 119.073 0.25
119.0854 C9H11+ 1 119.0855 -0.73
120.0807 C8H10N+ 1 120.0808 -0.63
122.0963 C8H12N+ 1 122.0964 -0.78
129.0698 C10H9+ 1 129.0699 -0.83
130.0651 C9H8N+ 1 130.0651 -0.2
131.0728 C9H9N+ 1 131.073 -0.92
131.0855 C10H11+ 1 131.0855 -0.13
132.0807 C9H10N+ 1 132.0808 -0.65
134.0963 C9H12N+ 1 134.0964 -0.94
143.0728 C10H9N+ 1 143.073 -0.7
144.0807 C10H10N+ 1 144.0808 -0.66
145.076 C9H9N2+ 1 145.076 -0.38
145.0885 C10H11N+ 1 145.0886 -0.69
146.0963 C10H12N+ 1 146.0964 -0.66
147.0916 C9H11N2+ 1 147.0917 -0.85
156.0807 C11H10N+ 1 156.0808 -0.23
158.0963 C11H12N+ 1 158.0964 -0.54
159.0919 C10H11N2+ 1 159.0917 1.6
160.0994 C10H12N2+ 1 160.0995 -0.75
178.0773 C14H10+ 1 178.0777 -2.03
179.0854 C14H11+ 1 179.0855 -0.71
181.1012 C14H13+ 1 181.1012 0.07
191.0851 C15H11+ 1 191.0855 -2.34
193.0883 C14H11N+ 1 193.0886 -1.4
193.1013 C15H13+ 1 193.1012 0.79
194.0963 C14H12N+ 1 194.0964 -0.8
196.112 C14H14N+ 1 196.1121 -0.54
204.081 C15H10N+ 1 204.0808 1.15
205.0885 C15H11N+ 1 205.0886 -0.35
206.0964 C15H12N+ 1 206.0964 -0.37
207.1041 C15H13N+ 1 207.1043 -0.97
208.112 C15H14N+ 1 208.1121 -0.56
217.1011 C17H13+ 1 217.1012 -0.31
218.096 C16H12N+ 1 218.0964 -2.09
219.1042 C16H13N+ 1 219.1043 -0.23
220.112 C16H14N+ 1 220.1121 -0.3
222.1276 C16H16N+ 1 222.1277 -0.66
223.1228 C15H15N2+ 1 223.123 -0.83
232.1119 C17H14N+ 1 232.1121 -0.97
234.1276 C17H16N+ 1 234.1277 -0.32
249.1385 C17H17N2+ 1 249.1386 -0.46
251.1541 C17H19N2+ 1 251.1543 -0.66
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
56.0494 8289827.5 15
58.0651 1411970.1 2
71.0603 10459585 19
77.0383 1139353.2 2
83.0603 865379.5 1
84.068 747437.4 1
91.0541 20408076 37
92.0493 702038.9 1
93.0572 938663.8 1
93.0698 824829.1 1
103.0542 2223276.8 4
105.0698 18050386 33
106.065 8486065 15
115.0541 5414711 10
116.0619 792630.6 1
117.0572 2390905.2 4
117.0698 13796100 25
118.065 143271120 266
119.073 2913023.8 5
119.0854 2564222.8 4
120.0807 150990608 280
122.0963 1138066.1 2
129.0698 10634400 19
130.0651 14986629 27
131.0728 1613052.4 2
131.0855 729406.1 1
132.0807 142455472 264
134.0963 19763326 36
143.0728 2461352 4
144.0807 29343474 54
145.076 2461590.8 4
145.0885 4568643.5 8
146.0963 8636672 16
147.0916 67586128 125
156.0807 2353333.2 4
158.0963 33715248 62
159.0919 1888508.5 3
160.0994 7702244.5 14
178.0773 3074092.8 5
179.0854 11004656 20
181.1012 1400610.1 2
191.0851 1865646.2 3
193.0883 8501955 15
193.1013 1197712.2 2
194.0963 8720127 16
196.112 21033696 39
204.081 2639158.5 4
205.0885 6952554.5 12
206.0964 9007625 16
207.1041 2375703.5 4
208.112 537488512 999
217.1011 997261.4 1
218.096 2817158.8 5
219.1042 7089405 13
220.112 6968724.5 12
222.1276 17950760 33
223.1228 7491710.5 13
232.1119 3708948.5 6
234.1276 49285588 91
249.1385 33973188 63
251.1541 324919456 603
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