MassBank Record: MSBNK-Eawag-EQ327852
ACCESSION: MSBNK-Eawag-EQ327852
RECORD_TITLE: Mianserin-N-Oxide; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 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$SPLASH: splash10-003r-0910000000-3e042c4b95c26361b19e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0344 C6H5O- 1 93.0346 -2.56
107.0502 C7H7O- 1 107.0502 -0.83
121.0295 C7H5O2- 1 121.0295 -0.11
125.097 C8H13O- 1 125.0972 -1.35
127.1128 C8H15O- 1 127.1128 -0.23
134.0373 C8H6O2- 1 134.0373 -0.06
251.1564 C17H19N2- 1 251.1554 4.05
279.15 C18H19N2O- 1 279.1503 -0.92
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
93.0344 718.1 5
107.0502 8449.3 63
121.0295 48581.8 363
125.097 751.4 5
127.1128 71373.9 534
134.0373 133463.8 999
251.1564 622.8 4
279.15 40887.4 306
//
system version 2.2.8-SNAPSHOT