ACCESSION: MSBNK-Eawag-EQ327701
RECORD_TITLE: Normianserin; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0udi-0090000000-bf660d5c77a1c664025b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0649 C8H8N+ 1 118.0651 -2.25
  120.0807 C8H10N+ 1 120.0808 -1.05
  132.0806 C9H10N+ 1 132.0808 -1.18
  134.0963 C9H12N+ 1 134.0964 -0.94
  144.0806 C10H10N+ 1 144.0808 -1.5
  147.0915 C9H11N2+ 1 147.0917 -1.26
  208.1121 C15H14N+ 1 208.1121 -0.12
  234.1278 C17H16N+ 1 234.1277 0.32
  249.1383 C17H17N2+ 1 249.1386 -1.18
  251.154 C17H19N2+ 1 251.1543 -1.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  118.0649 7999224.5 4
  120.0807 3685402.8 1
  132.0806 5671001 3
  134.0963 3790584.8 2
  144.0806 2521193.8 1
  147.0915 2880640.2 1
  208.1121 37308188 19
  234.1278 5969755 3
  249.1383 4405778.5 2
  251.154 1886593152 999
//