ACCESSION: MSBNK-Athens_Univ-AU155511
RECORD_TITLE: 8-OH-Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.280 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$FOCUSED_ION: BASE_PEAK 282.1601
MS$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-0690000000-5e4314a6e4a839a81e66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.47
116.0491 C8H6N+ 1 116.0495 -3.5
127.0538 C10H7+ 1 127.0542 -3.25
128.0614 C10H8+ 1 128.0621 -4.71
129.0692 C10H9+ 1 129.0699 -5.22
130.0646 C9H8N+ 1 130.0651 -4.41
131.0721 C9H9N+ 1 131.073 -6.52
132.0793 C9H10N+ 1 132.0808 -11.32
133.0393 C7H5N2O+ 1 133.0396 -2.18
134.0463 C7H6N2O+ 1 134.0475 -8.64
135.0548 C7H7N2O+ 1 135.0553 -3.33
139.0534 C11H7+ 1 139.0542 -6.1
140.0495 C10H6N+ 1 140.0495 0.14
141.0692 C11H9+ 1 141.0699 -4.93
142.0647 C10H8N+ 1 142.0651 -2.7
143.072 C10H9N+ 1 143.073 -6.6
144.0801 C10H10N+ 1 144.0808 -4.55
145.0636 C8H7N3+ 2 145.0634 0.9
145.0854 C10H11N+ 1 145.0886 -21.88
146.0953 C10H12N+ 1 146.0964 -7.58
147.0545 C8H7N2O+ 1 147.0553 -5.26
149.07 C8H9N2O+ 1 149.0709 -6.06
152.0614 C12H8+ 1 152.0621 -4.22
153.0689 C12H9+ 1 153.0699 -6.41
154.0643 C11H8N+ 1 154.0651 -5.53
155.0608 C10H7N2+ 1 155.0604 2.45
155.0702 C11H9N+ 1 155.073 -17.53
156.0801 C11H10N+ 1 156.0808 -4.54
165.0683 C13H9+ 1 165.0699 -9.63
166.0645 C12H8N+ 1 166.0651 -3.77
167.0711 C12H9N+ 1 167.073 -11.37
168.0773 C12H10N+ 1 168.0808 -20.66
169.0751 C11H9N2+ 1 169.076 -5.44
170.0951 C12H12N+ 1 170.0964 -7.82
178.0644 C13H8N+ 1 178.0651 -3.86
178.0763 C14H10+ 1 178.0777 -7.76
180.0802 C13H10N+ 1 180.0808 -3.36
181.0755 C12H9N2+ 1 181.076 -2.88
182.0592 C12H8NO+ 1 182.06 -4.67
182.0829 C12H10N2+ 1 182.0838 -5.13
183.0671 C12H9NO+ 1 183.0679 -4.35
183.0906 C12H11N2+ 1 183.0917 -6.14
184.074 C12H10NO+ 1 184.0757 -9.28
191.0726 C14H9N+ 1 191.073 -1.96
192.0675 C13H8N2+ 1 192.0682 -3.81
193.0753 C13H9N2+ 1 193.076 -3.73
194.0597 C13H8NO+ 1 194.06 -1.69
194.0828 C13H10N2+ 1 194.0838 -5.49
195.0672 C13H9NO+ 1 195.0679 -3.47
195.0886 C13H11N2+ 1 195.0917 -15.82
196.0743 C13H10NO+ 1 196.0757 -7.02
197.0787 C13H11NO+ 1 197.0835 -24.29
198.0895 C13H12NO+ 1 198.0913 -9.19
205.0747 C14H9N2+ 1 205.076 -6.43
206.0826 C14H10N2+ 1 206.0838 -6
207.091 C14H11N2+ 1 207.0917 -3.45
208.0749 C14H10NO+ 1 208.0757 -3.75
209.0704 C13H9N2O+ 1 209.0709 -2.81
210.0784 C13H10N2O+ 1 210.0788 -1.67
211.0858 C13H11N2O+ 1 211.0866 -3.53
213.0913 C12H11N3O+ 1 213.0897 7.54
221.0705 C14H9N2O+ 1 221.0709 -1.86
222.0776 C14H10N2O+ 1 222.0788 -5.44
223.0858 C14H11N2O+ 1 223.0866 -3.71
224.0925 C14H12N2O+ 1 224.0944 -8.43
225.1014 C14H13N2O+ 1 225.1022 -3.76
226.1052 C14H14N2O+ 1 226.1101 -21.33
234.0794 C15H10N2O+ 1 234.0788 2.58
235.0856 C15H11N2O+ 1 235.0866 -4.14
236.0908 C15H12N2O+ 1 236.0944 -15.4
237.1009 C15H13N2O+ 1 237.1022 -5.44
239.1174 C15H15N2O+ 1 239.1179 -2.16
249.1021 C16H13N2O+ 1 249.1022 -0.67
250.0972 C15H12N3O+ 1 250.0975 -1.06
251.117 C16H15N2O+ 1 251.1179 -3.71
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
115.0537 12524 34
116.0491 8488 23
127.0538 3076 8
128.0614 8308 22
129.0692 9916 27
130.0646 13376 36
131.0721 7172 19
132.0793 2192 5
133.0393 4020 10
134.0463 3712 10
135.0548 2436 6
139.0534 13188 36
140.0495 4296 11
141.0692 11584 31
142.0647 3288 8
143.072 3596 9
144.0801 14788 40
145.0636 1828 5
145.0854 2180 5
146.0953 2116 5
147.0545 7108 19
149.07 4236 11
152.0614 5328 14
153.0689 6160 16
154.0643 12196 33
155.0608 3820 10
155.0702 4648 12
156.0801 15008 41
165.0683 2460 6
166.0645 95864 262
167.0711 34100 93
168.0773 10220 27
169.0751 9544 26
170.0951 4464 12
178.0644 2424 6
178.0763 1988 5
180.0802 8244 22
181.0755 20024 54
182.0592 5520 15
182.0829 32840 89
183.0671 24028 65
183.0906 16384 44
184.074 14436 39
191.0726 1940 5
192.0675 4792 13
193.0753 6876 18
194.0597 3448 9
194.0828 16000 43
195.0672 24728 67
195.0886 4824 13
196.0743 28184 77
197.0787 6896 18
198.0895 7812 21
205.0747 2076 5
206.0826 2480 6
207.091 3536 9
208.0749 5964 16
209.0704 12104 33
210.0784 298020 815
211.0858 365112 999
213.0913 3120 8
221.0705 8756 23
222.0776 6248 17
223.0858 15792 43
224.0925 6880 18
225.1014 21772 59
226.1052 3468 9
234.0794 3400 9
235.0856 27220 74
236.0908 6808 18
237.1009 4560 12
239.1174 2364 6
249.1021 3044 8
250.0972 3488 9
251.117 2820 7
//
