ACCESSION: MSBNK-HBM4EU-HB000726
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 8.949 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$SPLASH: splash10-0002-9610000000-8f9e74a3d6def6652719
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.89
  58.0649 C3H8N+ 1 58.0651 -3.81
  59.0489 C3H7O+ 1 59.0491 -3.72
  68.0495 C4H6N+ 1 68.0495 0.23
  70.065 C4H8N+ 1 70.0651 -1.93
  72.0807 C4H10N+ 1 72.0808 -1.33
  82.0651 C5H8N+ 1 82.0651 -0.78
  83.0603 C4H7N2+ 1 83.0604 -0.35
  84.0807 C5H10N+ 1 84.0808 -0.63
  86.06 C4H8NO+ 1 86.06 -0.5
  87.044 C4H7O2+ 1 87.0441 -0.51
  94.0651 C6H8N+ 1 94.0651 -0.57
  96.0811 C6H10N+ 1 96.0808 3.71
  97.076 C5H9N2+ 1 97.076 0.15
  98.0838 C5H10N2+ 1 98.0838 -0.32
  99.0916 C5H11N2+ 1 99.0917 -0.63
  100.0756 C5H10NO+ 1 100.0757 -1.11
  101.1073 C5H13N2+ 1 101.1073 -0.63
  102.1107 H14N4O2+ 1 102.1111 -4.42
  110.0838 C6H10N2+ 1 110.0838 -0.48
  111.0916 C6H11N2+ 1 111.0917 -0.73
  112.0995 C6H12N2+ 1 112.0995 0.04
  112.1122 C7H14N+ 1 112.1121 0.7
  113.1073 C6H13N2+ 1 113.1073 -0.07
  125.1073 C7H13N2+ 1 125.1073 -0.16
  130.086 C6H12NO2+ 1 130.0863 -1.6
  140.1307 C8H16N2+ 1 140.1308 -0.77
  144.1019 C7H14NO2+ 1 144.1019 -0.22
  167.0733 C12H9N+ 1 167.073 2.38
  172.1206 C8H16N2O2+ 1 172.1206 -0.19
  178.0652 C13H8N+ 2 178.0651 0.35
  179.073 C13H9N+ 2 179.073 0.28
  180.0808 C13H10N+ 2 180.0808 0.04
  181.084 C8H11N3O2+ 1 181.0846 -3.01
  185.0425 C12H9S+ 1 185.0419 3.05
  187.1441 C9H19N2O2+ 1 187.1441 -0.08
  196.075 C13H10NO+ 1 196.0757 -3.46
  198.037 C12H8NS+ 1 198.0372 -0.84
  199.0452 C12H9NS+ 1 199.045 0.71
  206.0961 C15H12N+ 2 206.0964 -1.41
  212.0528 C13H10NS+ 1 212.0528 -0.13
  213.0561 C8H11N3O2S+ 1 213.0566 -2.8
  220.1119 C16H14N+ 2 220.1121 -1.02
  221.1198 C16H15N+ 2 221.1199 -0.53
  224.0528 C14H10NS+ 1 224.0528 -0.32
  229.1909 C12H25N2O2+ 1 229.1911 -0.79
  238.0688 C15H12NS+ 1 238.0685 1.3
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  56.0493 97516.5 34
  58.0649 205961.1 73
  59.0489 18188.3 6
  68.0495 19660.6 6
  70.065 837875.2 298
  72.0807 26884.4 9
  82.0651 203604.5 72
  83.0603 43462.7 15
  84.0807 156899.1 55
  86.06 43539.3 15
  87.044 394548 140
  94.0651 25689.4 9
  96.0811 18161.9 6
  97.076 973940.2 346
  98.0838 2807655.5 999
  99.0916 149481.1 53
  100.0756 54146.5 19
  101.1073 1072227.8 381
  102.1107 18657.4 6
  110.0838 74625.7 26
  111.0916 27419.8 9
  112.0995 73273 26
  112.1122 72143.7 25
  113.1073 59115 21
  125.1073 198240.8 70
  130.086 37259.5 13
  140.1307 32738.5 11
  144.1019 226933.6 80
  167.0733 16804.2 5
  172.1206 242007.8 86
  178.0652 34042.6 12
  179.073 223141.2 79
  180.0808 1440553.6 512
  181.084 72656.4 25
  185.0425 17367.6 6
  187.1441 211448.5 75
  196.075 15011 5
  198.037 46774.8 16
  199.0452 102316.5 36
  206.0961 28216.6 10
  212.0528 868081.6 308
  213.0561 45395 16
  220.1119 41027.5 14
  221.1198 15562.9 5
  224.0528 13787 4
  229.1909 56496.8 20
  238.0688 20320.7 7
//