ACCESSION: MSBNK-HBM4EU-HB000728
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-0002-9500000000-31b594dc6238f5eb5dc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.57
  58.0649 C3H8N+ 1 58.0651 -3.81
  59.0491 C3H7O+ 1 59.0491 -1.07
  68.0493 C4H6N+ 1 68.0495 -2.35
  70.065 C4H8N+ 1 70.0651 -2.14
  72.0807 C4H10N+ 1 72.0808 -1.12
  82.065 C5H8N+ 1 82.0651 -1.24
  83.0604 C4H7N2+ 1 83.0604 -0.26
  84.0807 C5H10N+ 1 84.0808 -1
  86.06 C4H8NO+ 1 86.06 -1.03
  87.044 C4H7O2+ 1 87.0441 -0.6
  94.0648 C6H8N+ 1 94.0651 -3.41
  96.0812 C6H10N+ 1 96.0808 4.42
  97.076 C5H9N2+ 1 97.076 -0.32
  98.0838 C5H10N2+ 1 98.0838 -0.63
  99.0916 C5H11N2+ 1 99.0917 -0.79
  100.0755 C5H10NO+ 1 100.0757 -2.33
  101.1072 C5H13N2+ 1 101.1073 -0.78
  102.1111 H14N4O2+ 1 102.1111 -0.46
  110.0838 C6H10N2+ 1 110.0838 -0.34
  111.0916 C6H11N2+ 1 111.0917 -0.87
  112.0995 C6H12N2+ 1 112.0995 -0.09
  112.1119 C7H14N+ 1 112.1121 -1.34
  113.1072 C6H13N2+ 1 113.1073 -0.68
  125.1072 C7H13N2+ 1 125.1073 -0.83
  130.0861 C6H12NO2+ 1 130.0863 -1.02
  144.1018 C7H14NO2+ 1 144.1019 -0.75
  151.0543 C12H7+ 1 151.0542 0.69
  167.0726 C12H9N+ 2 167.073 -2.37
  168.081 C12H10N+ 1 168.0808 1.37
  172.1205 C8H16N2O2+ 1 172.1206 -0.63
  178.0652 C13H8N+ 2 178.0651 0.27
  179.0729 C13H9N+ 2 179.073 -0.31
  180.0807 C13H10N+ 2 180.0808 -0.3
  181.0837 C8H11N3O2+ 1 181.0846 -4.61
  184.0347 C12H8S+ 1 184.0341 3.39
  185.0418 C12H9S+ 1 185.0419 -0.58
  187.1444 C9H19N2O2+ 1 187.1441 1.55
  196.0754 C13H10NO+ 1 196.0757 -1.59
  198.0373 C12H8NS+ 1 198.0372 0.32
  199.0449 C12H9NS+ 1 199.045 -0.75
  206.0964 C15H12N+ 2 206.0964 -0.16
  211.0452 C13H9NS+ 1 211.045 1.02
  212.0527 C13H10NS+ 1 212.0528 -0.49
  220.1121 C16H14N+ 2 220.1121 0.3
  224.0518 C14H10NS+ 1 224.0528 -4.61
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  56.0492 194569.6 53
  58.0649 418070 114
  59.0491 21904.1 6
  68.0493 27206.1 7
  70.065 1284867.6 353
  72.0807 30698.9 8
  82.065 316133.6 86
  83.0604 122003.9 33
  84.0807 215160.8 59
  86.06 57526.5 15
  87.044 331399.5 91
  94.0648 28068.1 7
  96.0812 25698.2 7
  97.076 1421041.9 390
  98.0838 3632117.5 999
  99.0916 182527.9 50
  100.0755 61203 16
  101.1072 850971.6 234
  102.1111 15337.7 4
  110.0838 71637.8 19
  111.0916 31200.3 8
  112.0995 122898.8 33
  112.1119 49268.2 13
  113.1072 83718.4 23
  125.1072 134140 36
  130.0861 34233.5 9
  144.1018 179536.8 49
  151.0543 23218.1 6
  167.0726 70142.4 19
  168.081 18100.6 4
  172.1205 132508.8 36
  178.0652 71658.1 19
  179.0729 555603.6 152
  180.0807 2424738.5 666
  181.0837 62649.3 17
  184.0347 23327.8 6
  185.0418 31031.6 8
  187.1444 57935.7 15
  196.0754 21250.7 5
  198.0373 52101.3 14
  199.0449 121160.6 33
  206.0964 46570.2 12
  211.0452 29910.4 8
  212.0527 709433 195
  220.1121 46531.9 12
  224.0518 36410.8 10
//