ACCESSION: MSBNK-Athens_Univ-AU155505
RECORD_TITLE: 8-hydroxy Mirtazapine; LC-ESI-QTOF; MS2; CE: 50 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 50 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 282.1598
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-0390000000-90971f99f4d166418265
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 1 115.0542 -6.18
116.0492 C8H6N+ 1 116.0495 -2.79
128.0611 C10H8+ 1 128.0621 -7.2
129.0689 C10H9+ 1 129.0699 -7.8
130.0642 C9H8N+ 1 130.0651 -7.34
131.0715 C9H9N+ 1 131.073 -11.23
133.0386 C7H5N2O+ 1 133.0396 -7.71
134.0468 C7H6N2O+ 1 134.0475 -4.72
135.0548 C7H7N2O+ 1 135.0553 -3.88
140.0493 C10H6N+ 1 140.0495 -1.58
142.0639 C10H8N+ 1 142.0651 -8.84
143.0713 C10H9N+ 1 143.073 -11.8
145.0632 C8H7N3+ 2 145.0634 -1.54
145.0853 C10H11N+ 1 145.0886 -22.89
147.054 C8H7N2O+ 1 147.0553 -8.59
149.0695 C8H9N2O+ 1 149.0709 -9.37
151.0495 C5H5N5O+ 2 151.0489 3.94
152.061 C12H8+ 1 152.0621 -6.75
153.0683 C12H9+ 1 153.0699 -10.07
155.0599 C10H7N2+ 1 155.0604 -3.32
155.0707 C11H9N+ 1 155.073 -14.62
157.0838 C6H11N3O2+ 1 157.0846 -5.26
165.0682 C13H9+ 1 165.0699 -10.1
168.0772 C12H10N+ 1 168.0808 -21.35
169.0751 C11H9N2+ 1 169.076 -5.33
170.0955 C12H12N+ 1 170.0964 -5.37
178.0647 C13H8N+ 1 178.0651 -2.21
180.0797 C13H10N+ 1 180.0808 -5.73
182.0596 C12H8NO+ 1 182.06 -2.56
192.0669 C13H8N2+ 1 192.0682 -6.75
193.0743 C13H9N2+ 1 193.076 -8.81
194.0595 C13H8NO+ 1 194.06 -2.73
195.0893 C13H11N2+ 1 195.0917 -11.93
197.0784 C11H9N4+ 1 197.0822 -19.12
198.0901 C13H12NO+ 1 198.0913 -6.05
206.0827 C14H10N2+ 1 206.0838 -5.72
207.0901 C14H11N2+ 1 207.0917 -7.68
208.0738 C14H10NO+ 1 208.0757 -9.2
208.0979 C14H12N2+ 1 208.0995 -7.66
211.0858 C13H11N2O+ 1 211.0866 -3.75
212.0891 C11H10N5+ 1 212.0931 -18.87
213.092 C11[13]C2H11N2O+ 1 213.0938 -8.86
221.0705 C14H9N2O+ 1 221.0709 -1.87
222.0773 C14H10N2O+ 1 222.0788 -6.79
224.0923 C14H12N2O+ 1 224.0944 -9.63
225.1015 C14H13N2O+ 1 225.1022 -3.28
226.1053 C13[13]CH13N2O+ 1 226.1061 -3.82
234.0784 C15H10N2O+ 1 234.0788 -1.59
235.086 C15H11N2O+ 1 235.0866 -2.54
236.0904 C14[13]CH11N2O+ 1 236.0905 -0.2
237.1014 C15H13N2O+ 1 237.1022 -3.44
239.1177 C15H15N2O+ 1 239.1179 -0.8
249.1016 C16H13N2O+ 1 249.1022 -2.65
250.0972 C15H12N3O+ 1 250.0975 -0.98
251.1171 C16H15N2O+ 1 251.1179 -3.09
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
115.0535 7964 27
116.0492 5756 20
128.0611 5664 19
129.0689 6968 24
130.0642 9048 31
131.0715 4928 17
133.0386 2428 8
134.0468 2404 8
135.0548 1924 6
140.0493 2980 10
142.0639 2496 8
143.0713 2544 8
145.0632 1552 5
145.0853 1836 6
147.054 5304 18
149.0695 3360 11
151.0495 2908 10
152.061 3664 12
153.0683 4552 15
155.0599 2304 8
155.0707 3104 10
157.0838 2152 7
165.0682 1652 5
168.0772 6352 22
169.0751 5488 19
170.0955 2500 8
178.0647 1664 5
180.0797 5132 17
182.0596 3696 12
192.0669 3616 12
193.0743 5024 17
194.0595 2716 9
195.0893 2856 9
197.0784 5020 17
198.0901 5452 19
206.0827 1456 5
207.0901 2796 9
208.0738 3616 12
208.0979 1584 5
211.0858 286092 999
212.0891 34248 119
213.092 1704 5
221.0705 6100 21
222.0773 3804 13
224.0923 4568 15
225.1015 15436 53
226.1053 2728 9
234.0784 2936 10
235.086 19020 66
236.0904 4752 16
237.1014 2816 9
239.1177 2116 7
249.1016 3244 11
250.0972 2288 7
251.1171 2228 7
//
