ACCESSION: MSBNK-Eawag-EQ362205
RECORD_TITLE: Mirtazapine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3622
CH$NAME: Mirtazapine
CH$NAME: 2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19N3
CH$EXACT_MASS: 265.15790
CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
CH$LINK: CAS
61337-67-5
CH$LINK: CHEBI
6950
CH$LINK: KEGG
C07570
CH$LINK: PUBCHEM
CID:4205
CH$LINK: INCHIKEY
RONZAEMNMFQXRA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4060
CH$LINK: COMPTOX
DTXSID0023325
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 266.1642
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1652
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$SPLASH: splash10-0002-1900000000-05e225af5ed24498466e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.64
57.0572 C3H7N+ 1 57.0573 -1.76
58.065 C3H8N+ 1 58.0651 -1.3
65.0385 C5H5+ 1 65.0386 -1.48
70.065 C4H8N+ 1 70.0651 -1.51
72.0807 C4H10N+ 1 72.0808 -1.61
78.0337 C5H4N+ 1 78.0338 -1.87
80.0493 C5H6N+ 1 80.0495 -2.32
85.0759 C4H9N2+ 1 85.076 -1.23
91.0541 C7H7+ 1 91.0542 -1.06
92.0494 C6H6N+ 1 92.0495 -1.26
96.0443 C5H6NO+ 1 96.0444 -1.46
103.0541 C8H7+ 1 103.0542 -0.84
105.0698 C8H9+ 1 105.0699 -1.02
106.0651 C7H8N+ 1 106.0651 -0.34
107.0602 C6H7N2+ 1 107.0604 -1.44
110.0599 C6H8NO+ 1 110.06 -1.09
115.0541 C9H7+ 1 115.0542 -1.27
116.0493 C8H6N+ 1 116.0495 -1.6
117.0445 C7H5N2+ 1 117.0447 -1.83
117.0572 C8H7N+ 1 117.0573 -1.12
117.0697 C9H9+ 1 117.0699 -1.25
118.0525 C7H6N2+ 1 118.0525 -0.42
119.0602 C7H7N2+ 1 119.0604 -1.3
129.0697 C10H9+ 1 129.0699 -1.29
130.065 C9H8N+ 1 130.0651 -1.12
131.0602 C8H7N2+ 1 131.0604 -1.03
131.0728 C9H9N+ 1 131.073 -0.92
133.0758 C8H9N2+ 1 133.076 -1.54
133.0885 C9H11N+ 1 133.0886 -0.76
134.0599 C8H8NO+ 1 134.06 -1.05
135.055 C7H7N2O+ 1 135.0553 -1.77
141.0697 C11H9+ 1 141.0699 -1.25
144.0806 C10H10N+ 1 144.0808 -1.01
146.0963 C10H12N+ 1 146.0964 -0.93
153.0697 C12H9+ 1 153.0699 -0.96
154.0651 C11H8N+ 1 154.0651 0.09
165.0699 C13H9+ 1 165.0699 -0.1
166.0651 C12H8N+ 1 166.0651 -0.4
167.0727 C12H9N+ 1 167.073 -1.44
168.0806 C12H10N+ 1 168.0808 -1.11
169.0647 C12H9O+ 1 169.0648 -0.78
170.0963 C12H12N+ 1 170.0964 -0.68
178.065 C13H8N+ 1 178.0651 -0.82
179.0727 C13H9N+ 1 179.073 -1.34
180.0805 C13H10N+ 1 180.0808 -1.25
181.0756 C12H9N2+ 1 181.076 -2.29
181.0882 C13H11N+ 1 181.0886 -2.43
182.0962 C13H12N+ 1 182.0964 -1.24
191.0723 C14H9N+ 1 191.073 -3.41
192.0807 C14H10N+ 1 192.0808 -0.5
193.0756 C13H9N2+ 1 193.076 -2.04
193.0885 C14H11N+ 1 193.0886 -0.31
194.0837 C13H10N2+ 1 194.0838 -0.67
195.0915 C13H11N2+ 1 195.0917 -1.15
196.0754 C13H10NO+ 1 196.0757 -1.48
204.0807 C15H10N+ 1 204.0808 -0.37
205.0757 C14H9N2+ 1 205.076 -1.73
206.0838 C14H10N2+ 1 206.0838 -0.48
206.0964 C15H12N+ 1 206.0964 0.07
207.0914 C14H11N2+ 1 207.0917 -1.28
208.0992 C14H12N2+ 1 208.0995 -1.58
209.1071 C14H13N2+ 1 209.1073 -0.98
217.0883 C16H11N+ 1 217.0886 -1.57
218.0836 C15H10N2+ 1 218.0838 -1.05
218.0963 C16H12N+ 1 218.0964 -0.49
219.0915 C15H11N2+ 1 219.0917 -0.93
220.099 C15H12N2+ 1 220.0995 -2.09
221.1069 C15H13N2+ 1 221.1073 -1.79
223.1225 C15H15N2+ 1 223.123 -2.31
233.1071 C16H13N2+ 1 233.1073 -0.88
235.1228 C16H15N2+ 1 235.123 -0.79
264.1493 C17H18N3+ 1 264.1495 -0.81
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
56.0494 1084490 3
57.0572 726778.5 2
58.065 5116752 15
65.0385 2959592 9
70.065 6421320 19
72.0807 75851328 234
78.0337 450265.3 1
80.0493 1221163 3
85.0759 493479.1 1
91.0541 4283287 13
92.0494 4923411.5 15
96.0443 1002183 3
103.0541 1034048.2 3
105.0698 3801358.2 11
106.0651 521406.6 1
107.0602 2572426.8 7
110.0599 16075800 49
115.0541 9798034 30
116.0493 1564588.1 4
117.0445 1665181.4 5
117.0572 524314.7 1
117.0697 1370344.4 4
118.0525 361930.8 1
119.0602 539629.3 1
129.0697 868116.2 2
130.065 1778207.2 5
131.0602 1987247.5 6
131.0728 4003200.2 12
133.0758 1876461.4 5
133.0885 587630.6 1
134.0599 724032.6 2
135.055 1069001.9 3
141.0697 1142987.9 3
144.0806 3546345.5 10
146.0963 731478.1 2
153.0697 605666.9 1
154.0651 456365.4 1
165.0699 1466222.1 4
166.0651 714694.3 2
167.0727 6888903.5 21
168.0806 8584328 26
169.0647 494782.6 1
170.0963 394532.2 1
178.065 7077062 21
179.0727 4140463 12
180.0805 10799985 33
181.0756 1385609.8 4
181.0882 1140930 3
182.0962 4316995.5 13
191.0723 783106.8 2
192.0807 2478231.8 7
193.0756 1373333.6 4
193.0885 514895.5 1
194.0837 69739104 215
195.0915 322814208 999
196.0754 1389583.2 4
204.0807 346149.9 1
205.0757 1338785.4 4
206.0838 1578690.4 4
206.0964 452275.2 1
207.0914 4385874 13
208.0992 1369595 4
209.1071 18639214 57
217.0883 1420318 4
218.0836 416924.7 1
218.0963 938181.1 2
219.0915 5520952 17
220.099 1446166 4
221.1069 1461769.6 4
223.1225 1396907.5 4
233.1071 1292968.6 4
235.1228 1693967.5 5
264.1493 805089.9 2
//
