ACCESSION: MSBNK-Eawag-EQ362204
RECORD_TITLE: Mirtazapine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0002-2910000000-7c8bdce5145b9fd2fda0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.78
  57.0572 C3H7N+ 1 57.0573 -1.06
  58.065 C3H8N+ 1 58.0651 -1.3
  65.0385 C5H5+ 1 65.0386 -1.33
  70.065 C4H8N+ 1 70.0651 -1.51
  72.0807 C4H10N+ 1 72.0808 -1.61
  80.0494 C5H6N+ 1 80.0495 -1.32
  85.0759 C4H9N2+ 1 85.076 -1.35
  91.0541 C7H7+ 1 91.0542 -1.5
  92.0494 C6H6N+ 1 92.0495 -1.26
  103.0541 C8H7+ 1 103.0542 -1.71
  105.0697 C8H9+ 1 105.0699 -1.21
  107.0602 C6H7N2+ 1 107.0604 -1.26
  110.0599 C6H8NO+ 1 110.06 -1.18
  115.0541 C9H7+ 1 115.0542 -1.27
  117.0697 C9H9+ 1 117.0699 -1.85
  129.0696 C10H9+ 1 129.0699 -2.45
  130.0651 C9H8N+ 1 130.0651 -0.5
  131.0602 C8H7N2+ 1 131.0604 -1.03
  131.0729 C9H9N+ 1 131.073 -0.69
  133.0758 C8H9N2+ 1 133.076 -1.61
  133.0886 C9H11N+ 1 133.0886 -0.23
  135.0916 C8H11N2+ 1 135.0917 -0.63
  141.0698 C11H9+ 1 141.0699 -0.54
  144.0806 C10H10N+ 1 144.0808 -1.15
  146.0962 C10H12N+ 1 146.0964 -1.55
  165.0699 C13H9+ 1 165.0699 -0.16
  167.0726 C12H9N+ 1 167.073 -2.28
  168.0806 C12H10N+ 1 168.0808 -1.22
  170.0961 C12H12N+ 1 170.0964 -1.68
  178.0655 C13H8N+ 1 178.0651 1.93
  179.0726 C13H9N+ 1 179.073 -1.79
  180.0805 C13H10N+ 1 180.0808 -1.42
  181.0757 C12H9N2+ 1 181.076 -1.79
  181.0883 C13H11N+ 1 181.0886 -1.72
  182.0962 C13H12N+ 1 182.0964 -0.97
  192.0808 C14H10N+ 1 192.0808 0.07
  193.0756 C13H9N2+ 1 193.076 -2.41
  194.0837 C13H10N2+ 1 194.0838 -0.72
  195.0915 C13H11N2+ 1 195.0917 -1.1
  206.0842 C14H10N2+ 1 206.0838 1.51
  207.0914 C14H11N2+ 1 207.0917 -1.13
  208.0993 C14H12N2+ 1 208.0995 -1.01
  209.1071 C14H13N2+ 1 209.1073 -0.84
  217.088 C16H11N+ 1 217.0886 -3
  218.0964 C16H12N+ 1 218.0964 -0.3
  219.0915 C15H11N2+ 1 219.0917 -0.71
  220.0991 C15H12N2+ 1 220.0995 -1.95
  221.1065 C15H13N2+ 1 221.1073 -3.55
  223.1228 C15H15N2+ 1 223.123 -0.74
  233.107 C16H13N2+ 1 233.1073 -1.31
  235.1227 C16H15N2+ 1 235.123 -0.96
  237.1384 C16H17N2+ 1 237.1386 -1.16
  264.1493 C17H18N3+ 1 264.1495 -0.7
  266.1649 C17H20N3+ 1 266.1652 -0.88
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  56.0493 799250.9 2
  57.0572 588665.6 1
  58.065 3787816.2 9
  65.0385 434565 1
  70.065 6205829.5 15
  72.0807 122131976 311
  80.0494 402161.7 1
  85.0759 600690.5 1
  91.0541 1929306.4 4
  92.0494 1647549.6 4
  103.0541 418695.2 1
  105.0697 2096225.1 5
  107.0602 2176972 5
  110.0599 8872116 22
  115.0541 6824086 17
  117.0697 852269.4 2
  129.0696 682457 1
  130.0651 593159.5 1
  131.0602 1066335.2 2
  131.0729 1761204 4
  133.0758 1338520.1 3
  133.0886 452402.4 1
  135.0916 430323.7 1
  141.0698 561467.3 1
  144.0806 2382528.8 6
  146.0962 753326.8 1
  165.0699 467099.1 1
  167.0726 1441751.9 3
  168.0806 1203536 3
  170.0961 827572.2 2
  178.0655 784077.2 1
  179.0726 664064.8 1
  180.0805 6030534 15
  181.0757 921454.2 2
  181.0883 799189.2 2
  182.0962 5398400 13
  192.0808 2225445.5 5
  193.0756 486220.1 1
  194.0837 15516202 39
  195.0915 391852384 999
  206.0842 709309.8 1
  207.0914 2760728.5 7
  208.0993 790768.8 2
  209.1071 40530148 103
  217.088 588869.7 1
  218.0964 1641150 4
  219.0915 2668751.8 6
  220.0991 1898254.5 4
  221.1065 819555.8 2
  223.1228 4948039 12
  233.107 1244910.5 3
  235.1227 6640338 16
  237.1384 610545.9 1
  264.1493 1750807.2 4
  266.1649 1739290 4
//