ACCESSION: MSBNK-HBM4EU-HB000723
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0002-9610000000-daee818ad9353a18ea75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0492 C4H6N+ 1 68.0495 -3.64
  69.0333 C4H5O+ 1 69.0335 -2.95
  70.0649 C4H8N+ 1 70.0651 -2.77
  72.0806 C4H10N+ 1 72.0808 -2.39
  73.0282 C3H5O2+ 1 73.0284 -2.39
  82.0651 C5H8N+ 1 82.0651 -0.82
  83.0603 C4H7N2+ 1 83.0604 -1.35
  84.0807 C5H10N+ 1 84.0808 -0.85
  86.0601 C4H8NO+ 1 86.06 0.16
  87.044 C4H7O2+ 1 87.0441 -0.53
  94.0651 C6H8N+ 1 94.0651 -0.47
  96.0807 C6H10N+ 1 96.0808 -0.6
  97.076 C5H9N2+ 1 97.076 0.16
  98.0838 C5H10N2+ 1 98.0838 -0.36
  99.0809 C6H11O+ 1 99.0804 4.77
  99.0916 C5H11N2+ 1 99.0917 -0.64
  100.0756 C5H10NO+ 1 100.0757 -1.25
  101.1073 C5H13N2+ 1 101.1073 -0.66
  110.0838 C6H10N2+ 1 110.0838 -0.32
  111.0916 C6H11N2+ 1 111.0917 -0.64
  112.0995 C6H12N2+ 1 112.0995 -0.21
  112.112 C7H14N+ 1 112.1121 -0.44
  113.1073 C6H13N2+ 1 113.1073 -0.12
  118.0864 C5H12NO2+ 1 118.0863 1.27
  124.0214 C6H6NS+ 1 124.0215 -1.06
  125.1073 C7H13N2+ 1 125.1073 -0.16
  130.0862 C6H12NO2+ 1 130.0863 -0.43
  140.1305 C8H16N2+ 1 140.1308 -2.19
  144.1019 C7H14NO2+ 1 144.1019 -0.26
  145.1051 C8H17S+ 1 145.1045 4.12
  155.1549 C9H19N2+ 1 155.1543 4.01
  167.0732 C12H9N+ 1 167.073 1.52
  172.1206 C8H16N2O2+ 1 172.1206 -0.03
  178.0649 C13H8N+ 2 178.0651 -1.21
  179.073 C13H9N+ 2 179.073 0.09
  180.0807 C13H10N+ 2 180.0808 -0.32
  181.084 C8H11N3O2+ 1 181.0846 -3.11
  184.0339 C12H8S+ 1 184.0341 -1.27
  185.0422 C12H9S+ 1 185.0419 1.14
  187.1441 C9H19N2O2+ 1 187.1441 -0.16
  196.0759 C13H10NO+ 1 196.0757 1.3
  198.0371 C12H8NS+ 1 198.0372 -0.73
  199.0451 C12H9NS+ 1 199.045 0.29
  206.0968 C15H12N+ 2 206.0964 1.59
  211.0448 C13H9NS+ 1 211.045 -1.26
  212.0528 C13H10NS+ 1 212.0528 -0.16
  213.0561 C8H11N3O2S+ 1 213.0566 -2.6
  220.1123 C16H14N+ 2 220.1121 0.93
  221.1207 C16H15N+ 1 221.1199 3.63
  224.0528 C14H10NS+ 1 224.0528 -0.06
  229.1909 C12H25N2O2+ 1 229.1911 -0.75
  238.0687 C15H12NS+ 1 238.0685 0.95
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  68.0492 26859.2 8
  69.0333 17456.9 5
  70.0649 1108301.1 340
  72.0806 30897.3 9
  73.0282 31058.7 9
  82.0651 277067.2 85
  83.0603 59855.3 18
  84.0807 227670.7 69
  86.0601 54476.6 16
  87.044 390795.6 119
  94.0651 25061.3 7
  96.0807 19898.8 6
  97.076 1252245.2 384
  98.0838 3255579 999
  99.0809 18956.2 5
  99.0916 166293.2 51
  100.0756 54988.1 16
  101.1073 1059271 325
  110.0838 75836.1 23
  111.0916 27389.7 8
  112.0995 103746 31
  112.112 75371 23
  113.1073 79156.1 24
  118.0864 28535 8
  124.0214 9323.1 2
  125.1073 141150.8 43
  130.0862 44443.4 13
  140.1305 19014.4 5
  144.1019 225066.2 69
  145.1051 9320.6 2
  155.1549 12866.6 3
  167.0732 31339.2 9
  172.1206 189255.5 58
  178.0649 43591.7 13
  179.073 362305.3 111
  180.0807 1930484.6 592
  181.084 254569.4 78
  184.0339 9428.6 2
  185.0422 17834.5 5
  187.1441 123967.7 38
  196.0759 13494.2 4
  198.0371 58164.9 17
  199.0451 115330.1 35
  206.0968 29033.2 8
  211.0448 18507.2 5
  212.0528 786418.9 241
  213.0561 93693.5 28
  220.1123 45346.2 13
  221.1207 18460.9 5
  224.0528 25694.9 7
  229.1909 20464.9 6
  238.0687 28366.5 8
//