ACCESSION: MSBNK-Eawag-EQ327851
RECORD_TITLE: Mianserin-N-Oxide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.26
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 3278

CH$NAME: Mianserin-N-Oxide
CH$NAME: 1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine 2-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₀N₂O
CH$EXACT_MASS: 280.15756
CH$SMILES: C[N+]1(CCN2c3ccccc3Cc4ccccc4C2C1)[O-]
CH$IUPAC: InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3
CH$LINK: CAS 62510-46-7
CH$LINK: PUBCHEM CID:3085244
CH$LINK: INCHIKEY VVDXWJOYXVNLLQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2342189
CH$LINK: COMPTOX DTXSID70891482

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 NEGATIVE
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 14.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 277.1441
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1503
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$SPLASH: splash10-004i-0290000000-b56235b057ff55e44c64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0502 C7H7O- 1 107.0502 -0.45
  121.0295 C7H5O2- 1 121.0295 -0.19
  127.1128 C8H15O- 1 127.1128 -0.15
  134.0373 C8H6O2- 1 134.0373 -0.13
  167.0246 C10H3N2O- 1 167.0251 -2.97
  251.1562 C17H19N2- 1 251.1554 3.38
  279.1504 C18H19N2O- 1 279.1503 0.41
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  107.0502 6965 11
  121.0295 31000.3 51
  127.1128 36391.7 60
  134.0373 70601.8 116
  167.0246 858.5 1
  251.1562 2786.6 4
  279.1504 605788.9 999
//