ACCESSION: MSBNK-HBM4EU-HB000718
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-0gy2-5940000000-b9ae8c1c8f08e33e5abf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -4.33
  70.065 C4H8N+ 1 70.0651 -2.05
  82.0651 C5H8N+ 1 82.0651 -0.15
  84.0807 C5H10N+ 1 84.0808 -0.5
  87.044 C4H7O2+ 1 87.0441 -0.52
  97.076 C5H9N2+ 1 97.076 0.05
  98.0838 C5H10N2+ 1 98.0838 -0.29
  98.0964 C6H12N+ 1 98.0964 -0.55
  99.0916 C5H11N2+ 1 99.0917 -0.62
  100.0757 C5H10NO+ 1 100.0757 -0.26
  100.112 C6H14N+ 1 100.1121 -0.58
  101.1073 C5H13N2+ 1 101.1073 -0.56
  110.0838 C6H10N2+ 1 110.0838 -0.27
  111.0915 C6H11N2+ 1 111.0917 -1.78
  112.0995 C6H12N2+ 1 112.0995 -0.07
  112.112 C7H14N+ 1 112.1121 -0.36
  113.1075 C6H13N2+ 1 113.1073 1.76
  118.0861 C5H12NO2+ 1 118.0863 -1.14
  125.1073 C7H13N2+ 1 125.1073 -0.15
  127.1235 C7H15N2+ 1 127.123 4.11
  130.0865 C6H12NO2+ 1 130.0863 1.6
  132.1016 C6H14NO2+ 1 132.1019 -2.14
  140.1307 C8H16N2+ 1 140.1308 -0.46
  144.1018 C7H14NO2+ 1 144.1019 -0.5
  155.1542 C9H19N2+ 1 155.1543 -0.46
  172.1206 C8H16N2O2+ 1 172.1206 -0.13
  180.0807 C13H10N+ 2 180.0808 -0.31
  187.144 C9H19N2O2+ 1 187.1441 -0.31
  198.0368 C12H8NS+ 1 198.0372 -1.96
  199.0449 C12H9NS+ 1 199.045 -0.56
  206.0965 C15H12N+ 2 206.0964 0.26
  212.0528 C13H10NS+ 1 212.0528 -0.13
  220.112 C16H14N+ 2 220.1121 -0.2
  221.1198 C16H15N+ 2 221.1199 -0.33
  229.191 C12H25N2O2+ 1 229.1911 -0.27
  230.1942 C13H28NS+ 1 230.1937 2.04
  254.0996 C16H16NS+ 1 254.0998 -0.71
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.0649 142723 38
  70.065 747169.6 199
  82.0651 150597.7 40
  84.0807 113246.2 30
  87.044 674409.9 180
  97.076 1028754.7 275
  98.0838 3735831 998
  98.0964 288521.8 77
  99.0916 281825.9 75
  100.0757 81477.6 21
  100.112 34995.6 9
  101.1073 3380446.8 903
  110.0838 67616.5 18
  111.0915 23579.5 6
  112.0995 77862.9 20
  112.112 180527.5 48
  113.1075 83957.5 22
  118.0861 108255.3 28
  125.1073 937569.6 250
  127.1235 26485.9 7
  130.0865 44548.4 11
  132.1016 33935.2 9
  140.1307 197784.6 52
  144.1018 581603.6 155
  155.1542 136697.5 36
  172.1206 815641.7 218
  180.0807 768094.7 205
  187.144 3736098.5 999
  198.0368 43751.2 11
  199.0449 143315.3 38
  206.0965 22659.9 6
  212.0528 2847415.5 761
  220.112 44343.6 11
  221.1198 83701 22
  229.191 2642013.5 706
  230.1942 45760.1 12
  254.0996 142589 38
//