ACCESSION: MSBNK-HBM4EU-HB000713
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-0fbj-3950000000-4397d0cdf637cc0886b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.56
  70.065 C4H8N+ 1 70.0651 -2.34
  82.0651 C5H8N+ 1 82.0651 -0.09
  84.0807 C5H10N+ 1 84.0808 -0.63
  87.044 C4H7O2+ 1 87.0441 -0.62
  97.076 C5H9N2+ 1 97.076 -0.34
  98.0838 C5H10N2+ 1 98.0838 -0.42
  98.0963 C6H12N+ 1 98.0964 -0.84
  99.0916 C5H11N2+ 1 99.0917 -1.03
  100.0756 C5H10NO+ 1 100.0757 -0.43
  100.1119 C6H14N+ 1 100.1121 -1.28
  101.1073 C5H13N2+ 1 101.1073 -0.71
  110.0837 C6H10N2+ 1 110.0838 -0.91
  112.0995 C6H12N2+ 1 112.0995 -0.05
  112.112 C7H14N+ 1 112.1121 -0.48
  113.1075 C6H13N2+ 1 113.1073 1.39
  118.0862 C5H12NO2+ 1 118.0863 -0.54
  125.1072 C7H13N2+ 1 125.1073 -0.7
  127.1225 C7H15N2+ 1 127.123 -3.97
  132.1021 C6H14NO2+ 1 132.1019 1.74
  140.1307 C8H16N2+ 1 140.1308 -0.47
  144.1018 C7H14NO2+ 1 144.1019 -0.67
  155.1541 C9H19N2+ 1 155.1543 -1.21
  169.0046 C4H3N5OS+ 1 169.0053 -4.16
  172.1206 C8H16N2O2+ 1 172.1206 -0.4
  180.0807 C13H10N+ 2 180.0808 -0.21
  187.144 C9H19N2O2+ 1 187.1441 -0.31
  198.0368 C12H8NS+ 1 198.0372 -2.05
  199.0449 C12H9NS+ 1 199.045 -0.5
  212.0528 C13H10NS+ 1 212.0528 -0.31
  220.1129 C16H14N+ 1 220.1121 3.83
  221.1198 C16H15N+ 2 221.1199 -0.59
  229.1909 C12H25N2O2+ 1 229.1911 -0.49
  254.0996 C16H16NS+ 1 254.0998 -0.94
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  58.0649 83044.6 13
  70.065 551886.3 92
  82.0651 66462.4 11
  84.0807 47311.6 7
  87.044 544650.9 90
  97.076 796695.5 133
  98.0838 3233727.8 540
  98.0963 302636.7 50
  99.0916 278532.4 46
  100.0756 36117.8 6
  100.1119 41232.9 6
  101.1073 3578726.2 597
  110.0837 48961.8 8
  112.0995 75775.1 12
  112.112 144753.5 24
  113.1075 55357.5 9
  118.0862 128193.6 21
  125.1072 1014550.1 169
  127.1225 38907.2 6
  132.1021 43089.8 7
  140.1307 241408.1 40
  144.1018 469846.7 78
  155.1541 159085.7 26
  169.0046 25133.2 4
  172.1206 936437.3 156
  180.0807 507035.6 84
  187.144 5981095 999
  198.0368 28969.1 4
  199.0449 115776.7 19
  212.0528 3159491.5 527
  220.1129 28880.5 4
  221.1198 110012.2 18
  229.1909 5345534 892
  254.0996 292410.6 48
//