ACCESSION: MSBNK-Eawag-EQ327854
RECORD_TITLE: Mianserin-N-Oxide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00b9-3900000000-14c2edd27e340461529e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0503 C4H7O- 1 71.0502 0.87
  75.0241 C6H3- 1 75.024 0.62
  76.0275 CH4N2O2- 1 76.0278 -4.94
  93.0345 C6H5O- 1 93.0346 -1.06
  103.0188 C7H3O- 1 103.0189 -1.05
  107.0502 C7H7O- 1 107.0502 -0.27
  119.0139 C7H3O2- 1 119.0139 0.23
  121.0294 C7H5O2- 1 121.0295 -0.44
  125.0971 C8H13O- 1 125.0972 -0.79
  127.1128 C8H15O- 1 127.1128 -0.46
  134.0373 C8H6O2- 1 134.0373 -0.58
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.0503 330.8 18
  75.0241 9822.3 534
  76.0275 4909.1 267
  93.0345 4901.1 266
  103.0188 1510.2 82
  107.0502 405.6 22
  119.0139 1241.6 67
  121.0294 18355 999
  125.0971 1223.1 66
  127.1128 17482.2 951
  134.0373 7935.8 431
//