ACCESSION: MSBNK-Eawag-EQ362203
RECORD_TITLE: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 4.7 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$SPLASH: splash10-006t-5930000000-9d1fc48d559a70f6a0e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.78
  58.065 C3H8N+ 1 58.0651 -1.48
  70.065 C4H8N+ 1 70.0651 -1.51
  72.0807 C4H10N+ 1 72.0808 -1.74
  85.0759 C4H9N2+ 1 85.076 -1.58
  91.0542 C7H7+ 1 91.0542 -0.84
  92.0494 C6H6N+ 1 92.0495 -0.82
  105.0697 C8H9+ 1 105.0699 -1.68
  107.0602 C6H7N2+ 1 107.0604 -1.91
  110.0599 C6H8NO+ 1 110.06 -1.18
  115.0539 C9H7+ 1 115.0542 -2.58
  133.0758 C8H9N2+ 1 133.076 -1.99
  144.0805 C10H10N+ 1 144.0808 -1.64
  146.0962 C10H12N+ 1 146.0964 -1.55
  170.0957 C12H12N+ 1 170.0964 -4.15
  180.0805 C13H10N+ 1 180.0808 -1.48
  182.0963 C13H12N+ 1 182.0964 -0.91
  192.0807 C14H10N+ 1 192.0808 -0.19
  194.0835 C13H10N2+ 1 194.0838 -1.65
  195.0915 C13H11N2+ 1 195.0917 -1.15
  207.0915 C14H11N2+ 1 207.0917 -1.04
  209.1071 C14H13N2+ 1 209.1073 -0.93
  218.0963 C16H12N+ 1 218.0964 -0.71
  219.0915 C15H11N2+ 1 219.0917 -0.93
  220.0987 C15H12N2+ 1 220.0995 -3.45
  221.107 C15H13N2+ 1 221.1073 -1.65
  223.1227 C15H15N2+ 1 223.123 -1.1
  233.1071 C16H13N2+ 1 233.1073 -0.96
  235.1227 C16H15N2+ 1 235.123 -1.17
  237.1386 C16H17N2+ 1 237.1386 -0.19
  264.1492 C17H18N3+ 1 264.1495 -1.04
  266.1649 C17H20N3+ 1 266.1652 -1.1
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0493 466082.2 1
  58.065 1784203.8 4
  70.065 4841152 12
  72.0807 227648672 581
  85.0759 680848.9 1
  91.0542 459818.9 1
  92.0494 402476 1
  105.0697 485127 1
  107.0602 1332359.9 3
  110.0599 1873130 4
  115.0539 1877711.9 4
  133.0758 1274772.5 3
  144.0805 1210276.9 3
  146.0962 469255.5 1
  170.0957 641623.2 1
  180.0805 2361217.2 6
  182.0963 3199781 8
  192.0807 923687.2 2
  194.0835 2406320 6
  195.0915 390903488 999
  207.0915 1259952.2 3
  209.1071 62541108 159
  218.0963 1308370.8 3
  219.0915 524592.3 1
  220.0987 857829.9 2
  221.107 490124.8 1
  223.1227 11475702 29
  233.1071 607091.2 1
  235.1227 14166226 36
  237.1386 1116403.6 2
  264.1492 6231270.5 15
  266.1649 52882328 135
//