ACCESSION: MSBNK-HBM4EU-HB000730
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 8.949 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 428.2363
MS$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$SPLASH: splash10-000t-9500000000-38faa8619dc334bf02b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.03
  58.0649 C3H8N+ 1 58.0651 -3.94
  68.0494 C4H6N+ 1 68.0495 -1.45
  70.065 C4H8N+ 1 70.0651 -1.82
  72.0805 C4H10N+ 1 72.0808 -3.66
  82.0651 C5H8N+ 1 82.0651 0.15
  83.0603 C4H7N2+ 1 83.0604 -0.72
  84.0808 C5H10N+ 1 84.0808 -0.27
  86.0601 C4H8NO+ 1 86.06 0.13
  87.044 C4H7O2+ 1 87.0441 -0.34
  97.076 C5H9N2+ 1 97.076 0
  98.0838 C5H10N2+ 1 98.0838 -0.24
  99.0916 C5H11N2+ 1 99.0917 -0.86
  100.0757 C5H10NO+ 1 100.0757 0.11
  101.1072 C5H13N2+ 1 101.1073 -0.78
  110.0842 C6H10N2+ 1 110.0838 2.78
  112.0995 C6H12N2+ 1 112.0995 0.11
  112.112 C7H14N+ 1 112.1121 -0.46
  113.1072 C6H13N2+ 1 113.1073 -0.95
  125.1075 C7H13N2+ 1 125.1073 1.73
  144.1019 C7H14NO2+ 1 144.1019 -0.01
  151.0545 C12H7+ 1 151.0542 2.11
  167.0729 C12H9N+ 2 167.073 -0.27
  168.0804 C12H10N+ 2 168.0808 -2.44
  172.1207 C8H16N2O2+ 1 172.1206 0.61
  178.0651 C13H8N+ 2 178.0651 -0.07
  179.073 C13H9N+ 2 179.073 0.2
  180.0808 C13H10N+ 2 180.0808 0.13
  181.0849 C8H11N3O2+ 1 181.0846 1.88
  184.0342 C12H8S+ 1 184.0341 0.4
  185.0416 C12H9S+ 1 185.0419 -1.65
  196.0752 C13H10NO+ 1 196.0757 -2.6
  198.0372 C12H8NS+ 1 198.0372 -0.07
  199.045 C12H9NS+ 1 199.045 -0.13
  206.0973 C15H12N+ 1 206.0964 4.14
  211.046 C13H9NS+ 1 211.045 4.71
  212.053 C13H10NS+ 1 212.0528 0.66
  220.1126 C16H14N+ 1 220.1121 2.24
  224.0535 C14H10NS+ 1 224.0528 2.82
  238.0688 C15H12NS+ 1 238.0685 1.3
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.0492 261730.2 77
  58.0649 483355 143
  68.0494 77262.8 22
  70.065 1401480 415
  72.0805 32406 9
  82.0651 360106.2 106
  83.0603 211758.2 62
  84.0808 177372.3 52
  86.0601 73671.8 21
  87.044 189262.9 56
  97.076 1443550.5 427
  98.0838 3372258.8 999
  99.0916 159663.7 47
  100.0757 42962.3 12
  101.1072 478337.2 141
  110.0842 65537.6 19
  112.0995 110359.8 32
  112.112 48382.4 14
  113.1072 52707.3 15
  125.1075 31251.9 9
  144.1019 84188.2 24
  151.0545 31360.2 9
  167.0729 127375.3 37
  168.0804 29209.4 8
  172.1207 33235.7 9
  178.0651 134412.1 39
  179.073 763425.4 226
  180.0808 2924866.8 866
  181.0849 25707.9 7
  184.0342 43563 12
  185.0416 45496.7 13
  196.0752 35162.1 10
  198.0372 60308.2 17
  199.045 95368.1 28
  206.0973 46350.2 13
  211.046 37363.6 11
  212.053 399520 118
  220.1126 37356.2 11
  224.0535 40227.6 11
  238.0688 35416.5 10
//