ACCESSION: MSBNK-HBM4EU-HB000735
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120% (nominal)
AC$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$SPLASH: splash10-001j-9800000000-44dd9cf1e8f7e307700a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.67
  68.0493 C4H6N+ 1 68.0495 -2.5
  70.0649 C4H8N+ 1 70.0651 -2.59
  82.0651 C5H8N+ 1 82.0651 -0.63
  83.0603 C4H7N2+ 1 83.0604 -0.93
  84.0805 C5H10N+ 1 84.0808 -3.29
  97.0759 C5H9N2+ 1 97.076 -0.91
  98.0838 C5H10N2+ 1 98.0838 -0.59
  101.1073 C5H13N2+ 1 101.1073 -0.5
  111.0919 C6H11N2+ 1 111.0917 2.19
  151.0537 C12H7+ 2 151.0542 -3.16
  152.062 C12H8+ 2 152.0621 -0.62
  153.0573 C11H7N+ 2 153.0573 -0.08
  153.0697 C12H9+ 2 153.0699 -0.9
  167.0729 C12H9N+ 2 167.073 -0.49
  178.065 C13H8N+ 2 178.0651 -0.97
  179.0729 C13H9N+ 2 179.073 -0.34
  180.0807 C13H10N+ 2 180.0808 -0.49
  184.0343 C12H8S+ 1 184.0341 0.82
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0492 174853.6 158
  68.0493 45719.1 41
  70.0649 491231.2 445
  82.0651 104241.7 94
  83.0603 263326.6 238
  84.0805 30928.4 28
  97.0759 460901.3 417
  98.0838 794779.9 720
  101.1073 24673.7 22
  111.0919 26840.4 24
  151.0537 56263 50
  152.062 252809.5 229
  153.0573 42767.9 38
  153.0697 104870.4 95
  167.0729 79161.2 71
  178.065 148404.9 134
  179.0729 277661.1 251
  180.0807 1102136.1 999
  184.0343 59500.5 53
//