ACCESSION: MSBNK-HBM4EU-HB000738
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115% (nominal)
AC$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 8.945 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 428.2365
MS$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$SPLASH: splash10-001j-9700000000-f7a5c4a65311e9a7926e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0492 C4H6N+ 1 68.0495 -3.34
  70.0649 C4H8N+ 1 70.0651 -2.71
  82.065 C5H8N+ 1 82.0651 -0.97
  83.0603 C4H7N2+ 1 83.0604 -1.27
  84.0809 C5H10N+ 1 84.0808 1.82
  87.0438 C4H7O2+ 1 87.0441 -3.35
  97.076 C5H9N2+ 1 97.076 -0.76
  98.0838 C5H10N2+ 1 98.0838 -0.68
  99.0919 C5H11N2+ 1 99.0917 2.02
  101.1072 C5H13N2+ 1 101.1073 -1.5
  112.0993 C6H12N2+ 1 112.0995 -1.88
  151.0545 C12H7+ 1 151.0542 1.73
  152.0619 C12H8+ 2 152.0621 -0.78
  153.057 C11H7N+ 2 153.0573 -1.95
  153.0698 C12H9+ 2 153.0699 -0.18
  167.0727 C12H9N+ 2 167.073 -1.22
  178.0651 C13H8N+ 2 178.0651 0
  179.0729 C13H9N+ 2 179.073 -0.15
  180.0807 C13H10N+ 2 180.0808 -0.39
  184.0338 C12H8S+ 1 184.0341 -1.5
  198.0375 C12H8NS+ 1 198.0372 1.4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  68.0492 65045.7 49
  70.0649 593106.2 448
  82.065 142800.3 107
  83.0603 257414.2 194
  84.0809 50471.5 38
  87.0438 40460.1 30
  97.076 664643 502
  98.0838 1037443.6 783
  99.0919 32690.6 24
  101.1072 59326.4 44
  112.0993 30877 23
  151.0545 56341.8 42
  152.0619 190811.8 144
  153.057 39356.4 29
  153.0698 72933.1 55
  167.0727 91417.6 69
  178.0651 115862 87
  179.0729 352446.9 266
  180.0807 1322012 999
  184.0338 40111.7 30
  198.0375 34043.7 25
//