MassBank Record: EQ371205



 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ371205
RECORD_TITLE: 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, 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 3712

CH$NAME: 8-Hydroxy Mirtazapine CH$NAME: 2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-8-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H19N3O CH$EXACT_MASS: 281.15281 CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=CC(=CN=C42)O 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$LINK: PUBCHEM 11500131 CH$LINK: INCHIKEY DAWYIZBOUQIVNX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9674933
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 282.1591 MS$FOCUSED_ION: PRECURSOR_M/Z 282.1601 MS$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: splash10-03di-2690000000-92b9248f9189cb482d95 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 -0.5 55.0177 C3H3O+ 1 55.0178 -2.2 56.0494 C3H6N+ 1 56.0495 -1.35 57.0572 C3H7N+ 1 57.0573 -1.59 58.0651 C3H8N+ 1 58.0651 -1.13 68.013 C3H2NO+ 1 68.0131 -1.32 70.065 C4H8N+ 1 70.0651 -1.37 72.0807 C4H10N+ 1 72.0808 -1.47 78.0337 C5H4N+ 1 78.0338 -0.97 79.0542 C6H7+ 1 79.0542 -0.84 80.0494 C5H6N+ 1 80.0495 -1.57 82.0286 C4H4NO+ 1 82.0287 -1.83 82.0525 C4H6N2+ 1 82.0525 -0.36 82.065 C5H8N+ 1 82.0651 -1.78 85.0759 C4H9N2+ 1 85.076 -1.23 91.0541 C7H7+ 1 91.0542 -0.95 94.065 C6H8N+ 1 94.0651 -1.12 96.0443 C5H6NO+ 1 96.0444 -1.25 98.0837 C5H10N2+ 1 98.0838 -1.93 103.0541 C8H7+ 1 103.0542 -0.94 104.0494 C7H6N+ 1 104.0495 -0.92 105.0446 C6H5N2+ 1 105.0447 -0.81 105.0698 C8H9+ 1 105.0699 -0.92 108.0443 C6H6NO+ 1 108.0444 -1.3 109.0396 C5H5N2O+ 1 109.0396 -0.45 110.0473 C5H6N2O+ 1 110.0475 -1.13 111.0552 C5H7N2O+ 1 111.0553 -0.8 112.0392 C5H6NO2+ 1 112.0393 -1.03 115.0541 C9H7+ 1 115.0542 -1.01 116.0494 C8H6N+ 1 116.0495 -1 116.062 C9H8+ 1 116.0621 -0.19 117.0573 C8H7N+ 1 117.0573 0.42 117.0697 C9H9+ 1 117.0699 -1.25 118.0651 C8H8N+ 1 118.0651 -0.47 119.0602 C7H7N2+ 1 119.0604 -1.21 121.0759 C7H9N2+ 1 121.076 -1.11 122.06 C7H8NO+ 1 122.06 -0.58 123.0551 C6H7N2O+ 1 123.0553 -1.21 124.063 C6H8N2O+ 1 124.0631 -0.68 126.0549 C6H8NO2+ 1 126.055 -0.83 128.0619 C10H8+ 1 128.0621 -1.18 129.0697 C10H9+ 1 129.0699 -1.29 130.065 C9H8N+ 1 130.0651 -0.74 131.0601 C8H7N2+ 1 131.0604 -2.1 131.0728 C9H9N+ 1 131.073 -0.84 132.0443 C8H6NO+ 1 132.0444 -0.68 132.0806 C9H10N+ 1 132.0808 -1.25 133.0394 C7H5N2O+ 1 133.0396 -1.57 133.0885 C9H11N+ 1 133.0886 -0.98 134.0473 C7H6N2O+ 1 134.0475 -1.37 134.0599 C8H8NO+ 1 134.06 -1.05 135.0551 C7H7N2O+ 1 135.0553 -1.11 137.0709 C7H9N2O+ 1 137.0709 -0.21 139.054 C11H7+ 1 139.0542 -1.7 141.0698 C11H9+ 1 141.0699 -0.83 142.065 C10H8N+ 1 142.0651 -1.03 143.0728 C10H9N+ 1 143.073 -0.77 143.0853 C11H11+ 1 143.0855 -1.31 144.0806 C10H10N+ 1 144.0808 -0.94 145.0885 C10H11N+ 1 145.0886 -0.56 146.0963 C10H12N+ 1 146.0964 -1.07 147.0551 C8H7N2O+ 1 147.0553 -0.95 148.063 C8H8N2O+ 1 148.0631 -0.64 149.0709 C8H9N2O+ 1 149.0709 -0.53 151.05 C7H7N2O2+ 1 151.0502 -1.28 152.062 C12H8+ 1 152.0621 -0.6 153.0697 C12H9+ 1 153.0699 -0.89 154.065 C11H8N+ 1 154.0651 -0.88 155.0603 C10H7N2+ 1 155.0604 -0.55 155.0727 C11H9N+ 1 155.073 -1.81 156.0807 C11H10N+ 1 156.0808 -0.29 157.0886 C11H11N+ 1 157.0886 -0.26 158.0964 C11H12N+ 1 158.0964 -0.23 166.065 C12H8N+ 1 166.0651 -0.64 167.0728 C12H9N+ 1 167.073 -1.08 168.0686 C11H8N2+ 1 168.0682 2.26 168.0806 C12H10N+ 1 168.0808 -1.05 169.0645 C12H9O+ 1 169.0648 -1.66 169.0759 C11H9N2+ 1 169.076 -0.62 170.0962 C12H12N+ 1 170.0964 -1.5 178.065 C13H8N+ 1 178.0651 -0.48 179.0851 C14H11+ 1 179.0855 -2.55 180.0805 C13H10N+ 1 180.0808 -1.31 181.0648 C13H9O+ 1 181.0648 0.16 181.0758 C12H9N2+ 1 181.076 -1.24 181.0883 C13H11N+ 1 181.0886 -1.88 182.0602 C12H8NO+ 1 182.06 0.66 182.0837 C12H10N2+ 1 182.0838 -0.66 183.0678 C12H9NO+ 1 183.0679 -0.41 183.0915 C12H11N2+ 1 183.0917 -0.79 184.0756 C12H10NO+ 1 184.0757 -0.6 191.0724 C14H9N+ 1 191.073 -2.99 192.0675 C13H8N2+ 1 192.0682 -3.43 193.0758 C13H9N2+ 1 193.076 -1.01 194.0602 C13H8NO+ 1 194.06 0.72 194.0837 C13H10N2+ 1 194.0838 -1.03 195.0677 C13H9NO+ 1 195.0679 -1.05 195.0915 C13H11N2+ 1 195.0917 -1.15 196.0756 C13H10NO+ 1 196.0757 -0.61 197.0708 C12H9N2O+ 1 197.0709 -0.5 197.083 C13H11NO+ 1 197.0835 -2.82 197.1073 C13H13N2+ 1 197.1073 -0.02 198.0913 C13H12NO+ 1 198.0913 -0.41 204.0805 C15H10N+ 1 204.0808 -1.6 206.0839 C14H10N2+ 1 206.0838 0 207.0915 C14H11N2+ 1 207.0917 -0.75 208.0757 C14H10NO+ 1 208.0757 0.19 208.0993 C14H12N2+ 1 208.0995 -0.96 209.0708 C13H9N2O+ 1 209.0709 -0.52 209.0834 C14H11NO+ 1 209.0835 -0.5 210.0787 C13H10N2O+ 1 210.0788 -0.45 211.0864 C13H11N2O+ 1 211.0866 -0.9 219.0916 C15H11N2+ 1 219.0917 -0.43 221.0709 C14H9N2O+ 1 221.0709 -0.4 221.1068 C15H13N2+ 1 221.1073 -2.19 222.0785 C14H10N2O+ 1 222.0788 -1.15 222.0908 C15H12NO+ 1 222.0913 -2.48 223.0865 C14H11N2O+ 1 223.0866 -0.62 224.0941 C14H12N2O+ 1 224.0944 -1.27 225.102 C14H13N2O+ 1 225.1022 -0.89 233.0832 C16H11NO+ 1 233.0835 -1.35 234.0788 C15H10N2O+ 1 234.0788 0.15 234.0912 C16H12NO+ 1 234.0913 -0.6 235.0864 C15H11N2O+ 1 235.0866 -0.68 236.0943 C15H12N2O+ 1 236.0944 -0.53 237.1021 C15H13N2O+ 1 237.1022 -0.42 239.1177 C15H15N2O+ 1 239.1179 -0.63 249.1019 C16H13N2O+ 1 249.1022 -1.2 250.0975 C15H12N3O+ 1 250.0975 -0.07 250.1092 C16H14N2O+ 1 250.1101 -3.46 251.1177 C16H15N2O+ 1 251.1179 -0.87 253.1334 C16H17N2O+ 1 253.1335 -0.75 280.1441 C17H18N3O+ 1 280.1444 -1.21 PK$NUM_PEAK: 133 PK$PEAK: m/z int. rel.int. 53.0386 2312285.2 11 55.0177 304050.1 1 56.0494 1255169.6 6 57.0572 642738.6 3 58.0651 9692687 50 68.013 6809825 35 70.065 7539972 39 72.0807 56759280 294 78.0337 575016.5 2 79.0542 288061.2 1 80.0494 3235491 16 82.0286 375951.4 1 82.0525 419297.5 2 82.065 304029.6 1 85.0759 460327 2 91.0541 4532089 23 94.065 829962.2 4 96.0443 296048.7 1 98.0837 525238.2 2 103.0541 1441916.1 7 104.0494 445673 2 105.0446 2819228 14 105.0698 3531949 18 108.0443 2678973.8 13 109.0396 875396.7 4 110.0473 1192255 6 111.0552 403860.3 2 112.0392 883134.7 4 115.0541 9634002 49 116.0494 4612637.5 23 116.062 461551.1 2 117.0573 589729.7 3 117.0697 2537132 13 118.0651 345340.8 1 119.0602 519930.3 2 121.0759 453048.3 2 122.06 474309.8 2 123.0551 1509653 7 124.063 258219.7 1 126.0549 16369513 84 128.0619 866799.5 4 129.0697 2942437.2 15 130.065 1924749.8 9 131.0601 314749.8 1 131.0728 3509456.8 18 132.0443 335408 1 132.0806 852669.6 4 133.0394 673369.7 3 133.0885 976760.3 5 134.0473 621735.4 3 134.0599 361861.6 1 135.0551 896491.1 4 137.0709 522075.6 2 139.054 1388785.2 7 141.0698 2739611 14 142.065 882509.4 4 143.0728 735904.2 3 143.0853 342943.1 1 144.0806 4696708.5 24 145.0885 466814.8 2 146.0963 830556.1 4 147.0551 2736921.2 14 148.063 326564.7 1 149.0709 2264877.5 11 151.05 1814544.6 9 152.062 323723.6 1 153.0697 1227457.2 6 154.065 813861.7 4 155.0603 250691.2 1 155.0727 541309.8 2 156.0807 3713559.2 19 157.0886 262888.1 1 158.0964 1062238.8 5 166.065 39172832 203 167.0728 6089395.5 31 168.0686 634469.4 3 168.0806 2073931.9 10 169.0645 448465.5 2 169.0759 3317505 17 170.0962 1725718.9 8 178.065 458268.1 2 179.0851 247317.3 1 180.0805 1749445.8 9 181.0648 205419 1 181.0758 2223905.5 11 181.0883 370583.8 1 182.0602 624013.1 3 182.0837 6823288 35 183.0678 4989746 25 183.0915 6185710.5 32 184.0756 3377722 17 191.0724 508312.2 2 192.0675 589634.4 3 193.0758 1853530.6 9 194.0602 1117662.8 5 194.0837 4086974.2 21 195.0677 4736760 24 195.0915 952264.1 4 196.0756 7939434 41 197.0708 846373.7 4 197.083 663431.9 3 197.1073 592938.6 3 198.0913 3423287.8 17 204.0805 260208.9 1 206.0839 255188.1 1 207.0915 776762.4 4 208.0757 1763672.6 9 208.0993 409638.5 2 209.0708 1043645.9 5 209.0834 464980.3 2 210.0787 54106700 280 211.0864 192519600 999 219.0916 394063.4 2 221.0709 1423761 7 221.1068 367996 1 222.0785 1971214.9 10 222.0908 430064.3 2 223.0865 5666444.5 29 224.0941 1473616.1 7 225.102 14297856 74 233.0832 619377.6 3 234.0788 359615.9 1 234.0912 422225.4 2 235.0864 8514428 44 236.0943 2005135.5 10 237.1021 1395426.4 7 239.1177 2010339.8 10 249.1019 1727037.1 8 250.0975 1073731.1 5 250.1092 203341 1 251.1177 2469827.8 12 253.1334 295052 1 280.1441 883903.1 4 //