ACCESSION: MSBNK-HBM4EU-HB000711
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 8.968 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 428.2362
MS$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$SPLASH: splash10-004r-1790000000-e4b3e79b02689c55889b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -1.26
  70.065 C4H8N+ 1 70.0651 -2.02
  82.0651 C5H8N+ 1 82.0651 -0.18
  87.044 C4H7O2+ 1 87.0441 -0.27
  97.076 C5H9N2+ 1 97.076 -0.1
  98.0838 C5H10N2+ 1 98.0838 -0.26
  98.0964 C6H12N+ 1 98.0964 -0.14
  99.0916 C5H11N2+ 1 99.0917 -0.8
  100.112 C6H14N+ 1 100.1121 -0.75
  101.1073 C5H13N2+ 1 101.1073 -0.48
  112.112 C7H14N+ 1 112.1121 -1.09
  118.0861 C5H12NO2+ 1 118.0863 -1.44
  125.1073 C7H13N2+ 1 125.1073 -0.52
  127.1225 C7H15N2+ 1 127.123 -3.37
  132.1017 C6H14NO2+ 1 132.1019 -1.27
  140.1307 C8H16N2+ 1 140.1308 -0.47
  144.1018 C7H14NO2+ 1 144.1019 -0.46
  155.1542 C9H19N2+ 1 155.1543 -0.62
  172.1206 C8H16N2O2+ 1 172.1206 -0.31
  180.0809 C13H10N+ 2 180.0808 0.8
  187.144 C9H19N2O2+ 1 187.1441 -0.31
  198.0371 C12H8NS+ 1 198.0372 -0.36
  199.045 C12H9NS+ 1 199.045 -0.27
  212.0527 C13H10NS+ 1 212.0528 -0.52
  221.1199 C16H15N+ 2 221.1199 -0.11
  229.191 C12H25N2O2+ 1 229.1911 -0.42
  254.0997 C16H16NS+ 1 254.0998 -0.4
  366.2021 C24H30OS+ 1 366.2012 2.36
  428.2365 C24H34N3O2S+ 1 428.2366 -0.37
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  58.0651 11982 1
  70.065 84859.3 11
  82.0651 15388.5 2
  87.044 130049.6 17
  97.076 133521.5 17
  98.0838 638147.2 83
  98.0964 108995.1 14
  99.0916 79819.5 10
  100.112 25315.7 3
  101.1073 1364566.4 178
  112.112 50513.8 6
  118.0861 40292.2 5
  125.1073 340819.2 44
  127.1225 16626.9 2
  132.1017 27643.1 3
  140.1307 118779.3 15
  144.1018 122018.1 15
  155.1542 81191.1 10
  172.1206 245336.4 32
  180.0809 57675.1 7
  187.144 5269315.5 689
  198.0371 14400.3 1
  199.045 41787.7 5
  212.0527 1559408.4 204
  221.1199 49089 6
  229.191 7634335.5 999
  254.0997 319535.6 41
  366.2021 13916.2 1
  428.2365 519021.9 67
//