ACCESSION: MSBNK-Eawag-EQ371203
RECORD_TITLE: 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 45; 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 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$LINK: PUBCHEM CID:11500131
CH$LINK: INCHIKEY DAWYIZBOUQIVNX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9674933
CH$LINK: COMPTOX DTXSID60467650

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03k9-3090000000-a73e2c3bca16b26f72c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -2.06
  58.065 C3H8N+ 1 58.0651 -1.48
  70.065 C4H8N+ 1 70.0651 -1.37
  72.0807 C4H10N+ 1 72.0808 -1.61
  85.0758 C4H9N2+ 1 85.076 -2.29
  91.0541 C7H7+ 1 91.0542 -1.83
  105.0698 C8H9+ 1 105.0699 -0.44
  115.054 C9H7+ 1 115.0542 -1.62
  117.0699 C9H9+ 1 117.0699 -0.14
  123.0551 C6H7N2O+ 1 123.0553 -1.62
  126.0548 C6H8NO2+ 1 126.055 -0.91
  129.0697 C10H9+ 1 129.0699 -1.06
  144.0806 C10H10N+ 1 144.0808 -1.15
  146.0963 C10H12N+ 1 146.0964 -1.13
  147.055 C8H7N2O+ 1 147.0553 -2.17
  149.0708 C8H9N2O+ 1 149.0709 -0.8
  151.0865 C8H11N2O+ 1 151.0866 -0.33
  158.0964 C11H12N+ 1 158.0964 -0.42
  159.1042 C11H13N+ 1 159.1043 -0.13
  166.0656 C12H8N+ 1 166.0651 2.56
  170.096 C12H12N+ 1 170.0964 -2.44
  196.0756 C13H10NO+ 1 196.0757 -0.56
  198.0914 C13H12NO+ 1 198.0913 0.05
  208.076 C14H10NO+ 1 208.0757 1.58
  210.0784 C13H10N2O+ 1 210.0788 -1.69
  211.0864 C13H11N2O+ 1 211.0866 -1.04
  222.0795 C14H10N2O+ 1 222.0788 3.4
  223.0864 C14H11N2O+ 1 223.0866 -0.76
  224.0943 C14H12N2O+ 1 224.0944 -0.64
  225.102 C14H13N2O+ 1 225.1022 -0.84
  234.0914 C16H12NO+ 1 234.0913 0.13
  235.0865 C15H11N2O+ 1 235.0866 -0.17
  236.0942 C15H12N2O+ 1 236.0944 -0.82
  237.1025 C15H13N2O+ 1 237.1022 1.01
  239.1176 C15H15N2O+ 1 239.1179 -1
  249.102 C16H13N2O+ 1 249.1022 -0.92
  251.1176 C16H15N2O+ 1 251.1179 -0.99
  253.1331 C16H17N2O+ 1 253.1335 -1.7
  265.1204 C16H15N3O+ 1 265.121 -2.05
  280.1442 C17H18N3O+ 1 280.1444 -0.96
  282.1598 C17H20N3O+ 1 282.1601 -0.92
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  56.0494 394080 1
  58.065 3273519.5 11
  70.065 8752515 29
  72.0807 158979552 543
  85.0758 666899.2 2
  91.0541 332444.6 1
  105.0698 542741.8 1
  115.054 1514541.8 5
  117.0699 519732.6 1
  123.0551 1308167.9 4
  126.0548 4062840.8 13
  129.0697 452807.1 1
  144.0806 1656759 5
  146.0963 563834.3 1
  147.055 482578.1 1
  149.0708 2466250.5 8
  151.0865 439871.8 1
  158.0964 469445 1
  159.1042 295052.2 1
  166.0656 574504.6 1
  170.096 680971.2 2
  196.0756 1998370.6 6
  198.0914 1410726.5 4
  208.076 637335.7 2
  210.0784 2243744 7
  211.0864 292401664 999
  222.0795 481351.1 1
  223.0864 1246776.8 4
  224.0943 907840 3
  225.102 51734684 176
  234.0914 678463.8 2
  235.0865 633895.4 2
  236.0942 1882829.8 6
  237.1025 684329.4 2
  239.1176 17010070 58
  249.102 702371.9 2
  251.1176 24192660 82
  253.1331 1744630 5
  265.1204 498538.8 1
  280.1442 8997024 30
  282.1598 54940564 187
//