ACCESSION: MSBNK-HBM4EU-HB000715
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 8.968 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 428.2362
MS$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$SPLASH: splash10-0f72-7930000000-b701de3a7f1f0690ccd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0649 C4H8N+ 1 70.0651 -3
  82.065 C5H8N+ 1 82.0651 -1.2
  84.0807 C5H10N+ 1 84.0808 -0.9
  87.044 C4H7O2+ 1 87.0441 -1.05
  97.076 C5H9N2+ 1 97.076 -0.57
  98.0838 C5H10N2+ 1 98.0838 -0.81
  98.0964 C6H12N+ 1 98.0964 -0.68
  99.0916 C5H11N2+ 1 99.0917 -0.88
  100.0758 C5H10NO+ 1 100.0757 1.02
  100.1118 C6H14N+ 1 100.1121 -2.5
  101.1072 C5H13N2+ 1 101.1073 -1.09
  110.0838 C6H10N2+ 1 110.0838 -0.22
  112.0993 C6H12N2+ 1 112.0995 -1.34
  112.112 C7H14N+ 1 112.1121 -0.48
  113.1072 C6H13N2+ 1 113.1073 -1.11
  118.0862 C5H12NO2+ 1 118.0863 -0.67
  125.1072 C7H13N2+ 1 125.1073 -1
  127.1235 C7H15N2+ 1 127.123 3.89
  132.1018 C6H14NO2+ 1 132.1019 -1.15
  140.1306 C8H16N2+ 1 140.1308 -1.12
  144.1018 C7H14NO2+ 1 144.1019 -0.89
  155.154 C9H19N2+ 1 155.1543 -1.8
  172.1204 C8H16N2O2+ 1 172.1206 -1.11
  180.0806 C13H10N+ 2 180.0808 -0.81
  187.144 C9H19N2O2+ 1 187.1441 -0.8
  198.0378 C12H8NS+ 1 198.0372 3.11
  199.0447 C12H9NS+ 1 199.045 -1.42
  212.0527 C13H10NS+ 1 212.0528 -0.67
  220.1127 C16H14N+ 1 220.1121 2.79
  229.1909 C12H25N2O2+ 1 229.1911 -0.82
  254.0996 C16H16NS+ 1 254.0998 -0.88
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  70.0649 1103264.1 206
  82.065 207365.6 38
  84.0807 206190.8 38
  87.044 944354.3 176
  97.076 1487785.2 277
  98.0838 5350130 999
  98.0964 326733.2 61
  99.0916 339671.3 63
  100.0758 66870 12
  100.1118 45800.6 8
  101.1072 3730893.2 696
  110.0838 103980.7 19
  112.0993 153088.2 28
  112.112 187308.1 34
  113.1072 80915.4 15
  118.0862 132630.7 24
  125.1072 834637.3 155
  127.1235 30142.6 5
  132.1018 38294.7 7
  140.1306 177156 33
  144.1018 652060.1 121
  155.154 99339.2 18
  172.1204 947052.6 176
  180.0806 1430283.6 267
  187.144 2686163.2 501
  198.0378 56769.4 10
  199.0447 164640.8 30
  212.0527 3042357.5 568
  220.1127 51026.4 9
  229.1909 1466761.5 273
  254.0996 85074.2 15
//