ACCESSION: MSBNK-Eawag-EQ327702
RECORD_TITLE: Normianserin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-0udi-0190000000-bb62a6fac17f099f99ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0603 C3H7N2+ 1 71.0604 -1.19
105.0698 C8H9+ 1 105.0699 -1.02
106.0649 C7H8N+ 1 106.0651 -2.32
117.0697 C9H9+ 1 117.0699 -1.25
118.065 C8H8N+ 1 118.0651 -0.98
120.0807 C8H10N+ 1 120.0808 -0.63
130.0647 C9H8N+ 1 130.0651 -3.2
132.0807 C9H10N+ 1 132.0808 -0.65
134.0963 C9H12N+ 1 134.0964 -0.79
144.0807 C10H10N+ 1 144.0808 -0.46
146.0965 C10H12N+ 1 146.0964 0.23
147.0916 C9H11N2+ 1 147.0917 -0.85
158.0963 C11H12N+ 1 158.0964 -0.54
160.0994 C10H12N2+ 1 160.0995 -0.81
179.0856 C14H11+ 1 179.0855 0.19
194.0959 C14H12N+ 1 194.0964 -2.86
196.1119 C14H14N+ 1 196.1121 -0.74
205.0882 C15H11N+ 1 205.0886 -1.81
206.0962 C15H12N+ 1 206.0964 -1.29
208.112 C15H14N+ 1 208.1121 -0.27
220.1123 C16H14N+ 1 220.1121 0.88
222.1275 C16H16N+ 1 222.1277 -1.02
223.1231 C15H15N2+ 1 223.123 0.38
234.1276 C17H16N+ 1 234.1277 -0.32
249.1386 C17H17N2+ 1 249.1386 -0.18
251.1541 C17H19N2+ 1 251.1543 -0.9
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
71.0603 5332591 4
105.0698 1362896 1
106.0649 2224708.2 1
117.0697 2009112.4 1
118.065 50890264 39
120.0807 34140228 26
130.0647 1697721.6 1
132.0807 48989008 37
134.0963 19228376 14
144.0807 16208662 12
146.0965 1386937.9 1
147.0916 25078724 19
158.0963 13161974 10
160.0994 1788541.5 1
179.0856 5496987 4
194.0959 1854275.8 1
196.1119 6805085.5 5
205.0882 2531711.5 1
206.0962 2372132.5 1
208.112 259298528 199
220.1123 1908897.2 1
222.1275 3445083.8 2
223.1231 2408811.5 1
234.1276 38411976 29
249.1386 18360454 14
251.1541 1297092224 999
//
