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MassBank Record: MSBNK-HBM4EU-HB000736

Dixyrazine; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB000736
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 8.945 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 428.2365
MS$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$SPLASH: splash10-000t-9600000000-2e47c38d2f66e26eb674
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -4.65
  68.0493 C4H6N+ 1 68.0495 -2.22
  70.065 C4H8N+ 1 70.0651 -2.17
  82.0651 C5H8N+ 1 82.0651 -0.13
  83.0603 C4H7N2+ 1 83.0604 -0.44
  84.0808 C5H10N+ 1 84.0808 -0.09
  87.044 C4H7O2+ 1 87.0441 -0.72
  97.076 C5H9N2+ 1 97.076 0.03
  98.0838 C5H10N2+ 1 98.0838 -0.37
  99.0916 C5H11N2+ 1 99.0917 -0.29
  101.1073 C5H13N2+ 1 101.1073 -0.6
  112.0995 C6H12N2+ 1 112.0995 0.03
  125.1073 C7H13N2+ 1 125.1073 0.05
  144.1021 C7H14NO2+ 1 144.1019 1.55
  151.0542 C12H7+ 2 151.0542 0.01
  152.062 C12H8+ 2 152.0621 -0.58
  153.057 C11H7N+ 2 153.0573 -1.75
  153.0697 C12H9+ 2 153.0699 -1.37
  166.0649 C12H8N+ 2 166.0651 -1.23
  167.0729 C12H9N+ 2 167.073 -0.58
  178.0652 C13H8N+ 2 178.0651 0.26
  179.073 C13H9N+ 2 179.073 0.44
  180.0808 C13H10N+ 2 180.0808 0.2
  181.084 C8H11N3O2+ 1 181.0846 -3.02
  184.0339 C12H8S+ 1 184.0341 -1.09
  198.037 C12H8NS+ 1 198.0372 -0.91
  206.0969 C15H12N+ 1 206.0964 2.2
  212.0529 C13H10NS+ 1 212.0528 0.41
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.0649 153750.2 169
  68.0493 26798 29
  70.065 432418 475
  82.0651 104490.7 114
  83.0603 118748.8 130
  84.0808 38031.7 41
  87.044 34242.6 37
  97.076 460739.8 506
  98.0838 903819.6 994
  99.0916 31859.5 35
  101.1073 76478.1 84
  112.0995 25507.3 28
  125.1073 8921.9 9
  144.1021 8049 8
  151.0542 29893.2 32
  152.062 52787.7 58
  153.057 9852.2 10
  153.0697 24867.6 27
  166.0649 9748.6 10
  167.0729 50358.3 55
  178.0652 63455.6 69
  179.073 259538.3 285
  180.0808 908235.1 999
  181.084 99262.2 109
  184.0339 25367.1 27
  198.037 19035 20
  206.0969 10102.3 11
  212.0529 47404.1 52
//

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