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MassBank Record: MSBNK-HBM4EU-HB000716

Dixyrazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB000716
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Dixyrazine
CH$NAME: 2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H33N3O2S
CH$EXACT_MASS: 427.2293
CH$SMILES: CC(CN1CCN(CC1)CCOCCO)CN2C3=CC=CC=C3SC4=CC=CC=C42
CH$IUPAC: InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3
CH$LINK: CAS 2470-73-7
CH$LINK: CHEBI 135695
CH$LINK: KEGG D07865
CH$LINK: PUBCHEM CID:17182
CH$LINK: INCHIKEY MSYUMPGNGDNTIQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16265

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.979 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 428.2364
MS$FOCUSED_ION: PRECURSOR_M/Z 428.2366
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 2.9.1

PK$SPLASH: splash10-004r-2980000000-7e3210a1d9faed856a75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.28
  70.065 C4H8N+ 1 70.0651 -1.62
  82.0651 C5H8N+ 1 82.0651 -0.43
  84.0806 C5H10N+ 1 84.0808 -2.31
  87.0441 C4H7O2+ 1 87.0441 0.01
  97.076 C5H9N2+ 1 97.076 -0.03
  98.0838 C5H10N2+ 1 98.0838 -0.13
  98.0964 C6H12N+ 1 98.0964 -0.01
  99.0916 C5H11N2+ 1 99.0917 -0.77
  100.0758 C5H10NO+ 1 100.0757 1.34
  100.112 C6H14N+ 1 100.1121 -1.11
  101.1073 C5H13N2+ 1 101.1073 -0.41
  112.0994 C6H12N2+ 1 112.0995 -1.02
  112.1121 C7H14N+ 1 112.1121 0.45
  113.1073 C6H13N2+ 1 113.1073 0.07
  118.0862 C5H12NO2+ 1 118.0863 -0.11
  125.1073 C7H13N2+ 1 125.1073 0.15
  127.1228 C7H15N2+ 1 127.123 -1.71
  132.1016 C6H14NO2+ 1 132.1019 -2.37
  140.1307 C8H16N2+ 1 140.1308 -0.79
  144.1019 C7H14NO2+ 1 144.1019 -0.29
  155.1546 C9H19N2+ 1 155.1543 1.99
  172.1206 C8H16N2O2+ 1 172.1206 -0.31
  180.0807 C13H10N+ 2 180.0808 -0.31
  187.1441 C9H19N2O2+ 1 187.1441 -0.15
  199.0448 C12H9NS+ 1 199.045 -1.1
  212.0529 C13H10NS+ 1 212.0528 0.08
  221.12 C16H15N+ 2 221.1199 0.64
  229.191 C12H25N2O2+ 1 229.1911 -0.2
  230.1938 C13H28NS+ 1 230.1937 0.65
  254.0998 C16H16NS+ 1 254.0998 0.01
  428.2362 C24H34N3O2S+ 1 428.2366 -0.91
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.0649 49230.2 5
  70.065 312702.9 37
  82.0651 53468.3 6
  84.0806 32670.5 3
  87.0441 343111.6 40
  97.076 410029.3 48
  98.0838 1973034.9 234
  98.0964 244332.8 29
  99.0916 186408.2 22
  100.0758 39619.3 4
  100.112 59838.6 7
  101.1073 2849016.8 339
  112.0994 37624.2 4
  112.1121 103739.3 12
  113.1073 41473.1 4
  118.0862 98053.7 11
  125.1073 803048.4 95
  127.1228 26768.7 3
  132.1016 56417.5 6
  140.1307 221685 26
  144.1019 305528.6 36
  155.1546 136664.6 16
  172.1206 712147.4 84
  180.0807 228085.8 27
  187.1441 7238306 861
  199.0448 87882.4 10
  212.0529 2830810 336
  221.12 109341.3 13
  229.191 8392303 999
  230.1938 38347.1 4
  254.0998 396786.5 47
  428.2362 182191 21
//

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