ACCESSION: MSBNK-HBM4EU-HB000720
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-0002-9820000000-75dbbd535f5e4c478dbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.35
  70.065 C4H8N+ 1 70.0651 -1.94
  82.0651 C5H8N+ 1 82.0651 -0.05
  84.0808 C5H10N+ 1 84.0808 0.23
  87.044 C4H7O2+ 1 87.0441 -0.25
  97.0761 C5H9N2+ 1 97.076 0.36
  98.0838 C5H10N2+ 1 98.0838 -0.06
  98.0964 C6H12N+ 1 98.0964 -0.47
  99.0916 C5H11N2+ 1 99.0917 -0.31
  100.0757 C5H10NO+ 1 100.0757 0.19
  100.1126 C6H14N+ 1 100.1121 4.98
  101.1073 C5H13N2+ 1 101.1073 -0.33
  110.0837 C6H10N2+ 1 110.0838 -0.97
  111.0915 C6H11N2+ 1 111.0917 -1.78
  112.0995 C6H12N2+ 1 112.0995 -0.2
  112.112 C7H14N+ 1 112.1121 -0.77
  113.1072 C6H13N2+ 1 113.1073 -1.41
  118.0862 C5H12NO2+ 1 118.0863 -0.17
  125.1073 C7H13N2+ 1 125.1073 0.03
  130.086 C6H12NO2+ 1 130.0863 -1.69
  132.1019 C6H14NO2+ 1 132.1019 -0.29
  140.1307 C8H16N2+ 1 140.1308 -0.68
  144.1019 C7H14NO2+ 1 144.1019 -0.08
  155.1545 C9H19N2+ 1 155.1543 1.7
  172.1207 C8H16N2O2+ 1 172.1206 0.13
  180.0808 C13H10N+ 2 180.0808 0.02
  187.1441 C9H19N2O2+ 1 187.1441 -0.15
  198.0369 C12H8NS+ 1 198.0372 -1.5
  199.0452 C12H9NS+ 1 199.045 1.13
  206.0966 C15H12N+ 2 206.0964 0.93
  212.0529 C13H10NS+ 1 212.0528 0.16
  221.1201 C16H15N+ 2 221.1199 0.92
  229.1911 C12H25N2O2+ 1 229.1911 0.13
  254.0992 C16H16NS+ 1 254.0998 -2.34
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  58.0649 235092.6 52
  70.065 1089206.5 242
  82.0651 244918.1 54
  84.0808 208329.7 46
  87.044 746890.9 166
  97.0761 1406126.2 313
  98.0838 4478696 999
  98.0964 226706 50
  99.0916 244413.8 54
  100.0757 76924.9 17
  100.1126 23275.5 5
  101.1073 2681919.2 598
  110.0837 81668.9 18
  111.0915 33254.1 7
  112.0995 126675.7 28
  112.112 160390.1 35
  113.1072 70671 15
  118.0862 62215 13
  125.1073 634774.8 141
  130.086 55449.7 12
  132.1019 30283.4 6
  140.1307 108795.7 24
  144.1019 567267.2 126
  155.1545 58141.8 12
  172.1207 649952.7 144
  180.0808 1659861.2 370
  187.1441 1236220.8 275
  198.0369 74407.9 16
  199.0452 183895.1 41
  206.0966 36143.9 8
  212.0529 2126679.8 474
  221.1201 47942.2 10
  229.1911 585087.8 130
  254.0992 52985.6 11
//