ACCESSION: MSBNK-HBM4EU-HB000731
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-000t-9500000000-df58d13874d974bedcca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.73
  57.057 C3H7N+ 1 57.0573 -4.63
  57.0696 C4H9+ 1 57.0699 -4.54
  58.0649 C3H8N+ 1 58.0651 -4.2
  68.0493 C4H6N+ 1 68.0495 -2.38
  70.065 C4H8N+ 1 70.0651 -2.15
  71.0728 C4H9N+ 1 71.073 -1.72
  72.0806 C4H10N+ 1 72.0808 -1.94
  82.0651 C5H8N+ 1 82.0651 -0.63
  83.0603 C4H7N2+ 1 83.0604 -0.93
  84.0807 C5H10N+ 1 84.0808 -0.39
  87.044 C4H7O2+ 1 87.0441 -1.15
  97.076 C5H9N2+ 1 97.076 -0.21
  98.0838 C5H10N2+ 1 98.0838 -0.44
  99.0916 C5H11N2+ 1 99.0917 -0.66
  101.1072 C5H13N2+ 1 101.1073 -0.8
  111.0916 C6H11N2+ 1 111.0917 -0.9
  112.0995 C6H12N2+ 1 112.0995 0.02
  125.1077 C7H13N2+ 1 125.1073 3.11
  144.102 C7H14NO2+ 1 144.1019 0.41
  151.0539 C12H7+ 2 151.0542 -1.85
  152.0617 C12H8+ 2 152.0621 -2.12
  153.0573 C11H7N+ 2 153.0573 -0.28
  153.0695 C12H9+ 2 153.0699 -2.49
  167.0729 C12H9N+ 2 167.073 -0.49
  171.0257 C11H7S+ 1 171.0263 -3.22
  178.0653 C13H8N+ 2 178.0651 0.92
  179.073 C13H9N+ 2 179.073 0.08
  180.0808 C13H10N+ 2 180.0808 -0.07
  184.0338 C12H8S+ 1 184.0341 -1.58
  185.0426 C12H9S+ 1 185.0419 3.47
  198.0374 C12H8NS+ 1 198.0372 0.81
  199.0451 C12H9NS+ 1 199.045 0.36
  212.0528 C13H10NS+ 1 212.0528 -0.22
  220.112 C16H14N+ 2 220.1121 -0.14
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  56.0492 98881.1 94
  57.057 11525 11
  57.0696 11785.9 11
  58.0649 142706.5 136
  68.0493 22368 21
  70.065 458775.2 439
  71.0728 9352 8
  72.0806 11563.7 11
  82.0651 121653.3 116
  83.0603 97113.9 93
  84.0807 47909.3 45
  87.044 56802.3 54
  97.076 516561 495
  98.0838 1041645.2 999
  99.0916 45087.8 43
  101.1072 124965.3 119
  111.0916 15035.7 14
  112.0995 27445.9 26
  125.1077 9808.1 9
  144.102 18682.2 17
  151.0539 24134.3 23
  152.0617 29006.9 27
  153.0573 8293 7
  153.0695 16483.4 15
  167.0729 47990.5 46
  171.0257 13829.2 13
  178.0653 54402.9 52
  179.073 271605.8 260
  180.0808 952801.7 913
  184.0338 21876.8 20
  185.0426 7882.4 7
  198.0374 23310.6 22
  199.0451 26280.4 25
  212.0528 77793.3 74
  220.112 8135.5 7
//