ACCESSION: MSBNK-HBM4EU-HB000725
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 8.957 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$SPLASH: splash10-000t-9600000000-5099f2fbd2f9266fade5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0494 C4H6N+ 1 68.0495 -1.4
  70.0649 C4H8N+ 1 70.0651 -2.67
  72.0807 C4H10N+ 1 72.0808 -1.34
  73.0282 C3H5O2+ 1 73.0284 -2.29
  82.0651 C5H8N+ 1 82.0651 -0.73
  83.0604 C4H7N2+ 1 83.0604 -0.07
  84.0807 C5H10N+ 1 84.0808 -1.04
  86.06 C4H8NO+ 1 86.06 -0.2
  87.044 C4H7O2+ 1 87.0441 -0.97
  96.0806 C6H10N+ 1 96.0808 -2.26
  97.076 C5H9N2+ 1 97.076 -0.23
  98.0838 C5H10N2+ 1 98.0838 -0.36
  99.0916 C5H11N2+ 1 99.0917 -0.8
  100.0756 C5H10NO+ 1 100.0757 -0.71
  101.1073 C5H13N2+ 1 101.1073 -0.44
  110.0836 C6H10N2+ 1 110.0838 -2.06
  111.0914 C6H11N2+ 1 111.0917 -2.63
  112.0994 C6H12N2+ 1 112.0995 -0.89
  112.1119 C7H14N+ 1 112.1121 -1.26
  113.1071 C6H13N2+ 1 113.1073 -1.87
  125.107 C7H13N2+ 1 125.1073 -2.78
  130.0865 C6H12NO2+ 1 130.0863 1.91
  144.1018 C7H14NO2+ 1 144.1019 -0.68
  167.0733 C12H9N+ 1 167.073 2.07
  172.1202 C8H16N2O2+ 1 172.1206 -2.33
  178.0653 C13H8N+ 2 178.0651 0.76
  179.0729 C13H9N+ 2 179.073 -0.25
  180.0807 C13H10N+ 2 180.0808 -0.4
  184.0349 C12H8S+ 1 184.0341 4.12
  185.0417 C12H9S+ 1 185.0419 -1.58
  198.0371 C12H8NS+ 1 198.0372 -0.58
  199.0451 C12H9NS+ 1 199.045 0.36
  206.0965 C15H12N+ 2 206.0964 0.33
  211.0445 C13H9NS+ 1 211.045 -2.42
  212.0528 C13H10NS+ 1 212.0528 -0.23
  220.1123 C16H14N+ 2 220.1121 0.93
  224.0519 C14H10NS+ 1 224.0528 -4.01
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  68.0494 63324.6 16
  70.0649 1500059.2 390
  72.0807 34319.7 8
  73.0282 53503.9 13
  82.0651 400777.3 104
  83.0604 190516 49
  84.0807 228108.7 59
  86.06 81567.2 21
  87.044 297534.8 77
  96.0806 33836.3 8
  97.076 1690839.8 440
  98.0838 3836208.2 999
  99.0916 164287.5 42
  100.0756 75880.6 19
  101.1073 726289.2 189
  110.0836 85259 22
  111.0914 38796.3 10
  112.0994 112442.2 29
  112.1119 53144.8 13
  113.1071 106202.9 27
  125.107 64978.3 16
  130.0865 49576.5 12
  144.1018 116949.6 30
  167.0733 86995.7 22
  172.1202 83983.4 21
  178.0653 92147 23
  179.0729 749966.5 195
  180.0807 3104593.5 808
  184.0349 27732.4 7
  185.0417 32674.5 8
  198.0371 102654.4 26
  199.0451 118511.5 30
  206.0965 56656 14
  211.0445 45099.8 11
  212.0528 536415.2 139
  220.1123 60372.3 15
  224.0519 37209.2 9
//