ACCESSION: MSBNK-Athens_Univ-AU155510
RECORD_TITLE: 8-OH-Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1555
CH$NAME: 8-OH-Mirtazapine
CH$NAME: 8-Hydroxymirtazapine
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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.281 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM 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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03di-0190000000-70e5da52663de427a805
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0541 C9H7+ 1 115.0542 -1.39
130.0646 C9H8N+ 1 130.0651 -3.68
141.0691 C11H9+ 1 141.0699 -5.44
144.0798 C10H10N+ 1 144.0808 -6.48
147.0545 C8H7N2O+ 1 147.0553 -5.55
149.0698 C8H9N2O+ 1 149.0709 -7.87
156.0795 C11H10N+ 1 156.0808 -7.89
166.0642 C12H8N+ 1 166.0651 -5.42
167.0705 C12H9N+ 1 167.073 -14.68
168.0792 C12H10N+ 1 168.0808 -9.38
181.0751 C12H9N2+ 1 181.076 -4.96
182.0832 C12H10N2+ 1 182.0838 -3.64
183.0668 C12H9NO+ 1 183.0679 -5.89
183.0903 C12H11N2+ 1 183.0917 -7.69
184.0744 C12H10NO+ 1 184.0757 -6.75
194.0827 C13H10N2+ 1 194.0838 -5.83
195.0673 C13H9NO+ 1 195.0679 -2.99
196.0746 C13H10NO+ 1 196.0757 -5.62
197.0786 C13H11NO+ 1 197.0835 -24.88
198.0901 C13H12NO+ 1 198.0913 -6.26
208.0752 C14H10NO+ 1 208.0757 -2.56
210.0785 C13H10N2O+ 1 210.0788 -1.48
211.0861 C13H11N2O+ 1 211.0866 -2.32
212.0893 C12[13]CH11N2O+ 1 212.0905 -5.43
213.0924 C11[13]C2H11N2O+ 1 213.0938 -6.84
222.0778 C14H10N2O+ 1 222.0788 -4.55
223.0857 C14H11N2O+ 1 223.0866 -4.19
224.093 C14H12N2O+ 1 224.0944 -6.4
225.1015 C14H13N2O+ 1 225.1022 -3.12
226.1049 C13[13]CH13N2O+ 1 226.1061 -5.54
235.0858 C15H11N2O+ 1 235.0866 -3.2
236.0928 C15H12N2O+ 1 236.0944 -6.88
237.1006 C15H13N2O+ 1 237.1022 -6.85
239.1171 C15H15N2O+ 1 239.1179 -3.48
251.1171 C16H15N2O+ 1 251.1179 -3.08
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
115.0541 8340 6
130.0646 6608 5
141.0691 7332 6
144.0798 14352 12
147.0545 6768 5
149.0698 10192 8
156.0795 6700 5
166.0642 62512 52
167.0705 18840 15
168.0792 6504 5
181.0751 7860 6
182.0832 13832 11
183.0668 12312 10
183.0903 11972 10
184.0744 7804 6
194.0827 8048 6
195.0673 11344 9
196.0746 27024 22
197.0786 6520 5
198.0901 18108 15
208.0752 6012 5
210.0785 143656 120
211.0861 1190248 999
212.0893 121228 101
213.0924 7056 5
222.0778 6896 5
223.0857 17680 14
224.093 8484 7
225.1015 109780 92
226.1049 15096 12
235.0858 24468 20
236.0928 12976 10
237.1006 7636 6
239.1171 18424 15
251.1171 23984 20
//
