ACCESSION: MSBNK-Athens_Univ-AU155504
RECORD_TITLE: 8-hydroxy Mirtazapine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1555
CH$NAME: 8-hydroxy Mirtazapine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19N3O
CH$EXACT_MASS: 281.1528122
CH$SMILES: CN1CCN2C(C1)C1=CC=CC=C1CC1=CC(O)=CN=C21
CH$IUPAC: InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3
CH$LINK: CAS
102335-57-9
CH$LINK: PUBCHEM
CID:11500131
CH$LINK: INCHIKEY
DAWYIZBOUQIVNX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9674933
CH$LINK: COMPTOX
DTXSID60467650
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 282.1599
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-03di-0090000000-a610fbce71d7989b2766
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -7.45
129.0687 C10H9+ 1 129.0699 -9.45
130.0642 C9H8N+ 1 130.0651 -7.36
131.0713 C9H9N+ 1 131.073 -12.49
141.0691 C11H9+ 1 141.0699 -5.26
147.0541 C8H7N2O+ 1 147.0553 -8.3
149.0702 C8H9N2O+ 1 149.0709 -5.17
156.0795 C11H10N+ 1 156.0808 -8.43
168.0789 C12H10N+ 1 168.0808 -11.46
169.0746 C11H9N2+ 1 169.076 -8.53
181.0752 C12H9N2+ 1 181.076 -4.33
183.0902 C12H11N2+ 1 183.0917 -8.33
184.0738 C12H10NO+ 1 184.0757 -10.24
194.0828 C13H10N2+ 1 194.0838 -5.27
208.0744 C14H10NO+ 1 208.0757 -6.35
211.0861 C13H11N2O+ 1 211.0866 -2.55
212.0891 C12[13]CH11N2O+ 1 212.0897 -2.83
213.0921 C11[13]C2H11N2O+ 1 213.0938 -8.12
222.0777 C14H10N2O+ 1 222.0788 -5
224.0929 C14H12N2O+ 1 224.0944 -6.58
225.1017 C14H13N2O+ 1 225.1022 -2.61
226.1045 C13[13]CH13N2O+ 1 226.1053 -3.54
237.1008 C15H13N2O+ 1 237.1022 -6.19
239.1172 C15H15N2O+ 1 239.1179 -3
251.1175 C16H15N2O+ 1 251.1179 -1.75
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
115.0534 6828 9
129.0687 4584 6
130.0642 4696 6
131.0713 3892 5
141.0691 4272 6
147.0541 4320 6
149.0702 7196 10
156.0795 5064 7
168.0789 3888 5
169.0746 3964 5
181.0752 4144 5
183.0902 7268 10
184.0738 5364 7
194.0828 4432 6
208.0744 3944 5
211.0861 692128 999
212.0891 77368 111
213.0921 4616 6
222.0777 4424 6
224.0929 5312 7
225.1017 63504 91
226.1045 9808 14
237.1008 4464 6
239.1172 30656 44
251.1175 52948 76
//
