ACCESSION: MSBNK-HBM4EU-HB000733
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$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$SPLASH: splash10-001j-9600000000-a2618fbcb3549f8f7d30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.6
  57.057 C3H7N+ 1 57.0573 -4.5
  57.0697 C4H9+ 1 57.0699 -2.6
  58.0649 C3H8N+ 1 58.0651 -4.6
  68.0493 C4H6N+ 1 68.0495 -2.05
  70.065 C4H8N+ 1 70.0651 -2.04
  71.0728 C4H9N+ 1 71.073 -2.69
  72.0809 C4H10N+ 1 72.0808 1.44
  82.0651 C5H8N+ 1 82.0651 -0.91
  83.0603 C4H7N2+ 1 83.0604 -0.38
  84.0807 C5H10N+ 1 84.0808 -0.39
  87.044 C4H7O2+ 1 87.0441 -1.15
  97.076 C5H9N2+ 1 97.076 -0.6
  98.0838 C5H10N2+ 1 98.0838 -0.36
  99.0919 C5H11N2+ 1 99.0917 2.42
  101.1073 C5H13N2+ 1 101.1073 -0.65
  111.0916 C6H11N2+ 1 111.0917 -0.42
  112.0992 C6H12N2+ 1 112.0995 -2.43
  151.0544 C12H7+ 1 151.0542 1.08
  152.062 C12H8+ 2 152.0621 -0.52
  153.0701 C12H9+ 1 153.0699 1.29
  167.0728 C12H9N+ 2 167.073 -0.67
  171.0258 C11H7S+ 1 171.0263 -2.77
  178.0652 C13H8N+ 2 178.0651 0.57
  179.0729 C13H9N+ 2 179.073 -0.52
  180.0807 C13H10N+ 2 180.0808 -0.15
  184.0339 C12H8S+ 1 184.0341 -1
  185.0412 C12H9S+ 1 185.0419 -4.11
  198.037 C12H8NS+ 1 198.0372 -1.19
  199.0447 C12H9NS+ 1 199.045 -1.4
  212.0527 C13H10NS+ 1 212.0528 -0.58
  220.1126 C16H14N+ 1 220.1121 2.22
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0492 189333.5 105
  57.057 40211.1 22
  57.0697 23703.1 13
  58.0649 205416.4 114
  68.0493 51855.9 28
  70.065 695999.4 388
  71.0728 21231.8 11
  72.0809 30411.9 16
  82.0651 204160.6 113
  83.0603 259334.3 144
  84.0807 58299.8 32
  87.044 49617.1 27
  97.076 791769.1 441
  98.0838 1402877.1 782
  99.0919 40007.7 22
  101.1073 109652.8 61
  111.0916 34147.9 19
  112.0992 37533.8 20
  151.0544 54329.6 30
  152.062 120750.4 67
  153.0701 67001.7 37
  167.0728 130375 72
  171.0258 36340.8 20
  178.0652 174798 97
  179.0729 454633.9 253
  180.0807 1790408.9 999
  184.0339 44441.4 24
  185.0412 23658.2 13
  198.037 35611 19
  199.0447 33585 18
  212.0527 37132.8 20
  220.1126 27265.5 15
//