ACCESSION: MSBNK-HBM4EU-HB002666
RECORD_TITLE: Dixyrazine ; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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-(10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethoxy)ethan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₃N₃O₂S
CH$EXACT_MASS: 427.2293
CH$SMILES: CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=CC=CC=C12
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$LINK: COMPTOX DTXSID10947639
CH$LINK: INCHIKEY MSYUMPGNGDNTIQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:17182

AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 428.2367
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-1690100000-259a3ce75ff8df171690
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  56.0521 42.8 1
  58.0676 107.3 3
  70.0669 350.2 9
  82.0663 86.7 2
  83.0615 48.8 1
  84.0819 54 1
  87.0451 406.1 11
  97.0768 1069.6 28
  98.0849 4566 122
  99.0922 349 9
  100.0763 45.8 1
  101.1081 6097.2 162
  110.0842 183.9 5
  111.0918 36.8 1
  112.1122 134 4
  113.1077 58.2 2
  114.1281 20.3 1
  118.0864 92.3 2
  124.0216 19.9 1
  125.1076 1704.6 45
  127.123 45 1
  130.0862 44.7 1
  131.0857 25.9 1
  132.1019 54.4 1
  139.1228 41.3 1
  140.1307 368.2 10
  141.1385 25.5 1
  144.1019 624.5 17
  146.1174 26.6 1
  151.054 26.3 1
  152.0618 48.8 1
  155.1541 157.3 4
  158.1173 21.4 1
  167.154 28.1 1
  172.1204 1687.7 45
  178.0648 51.4 1
  179.0727 150.9 4
  180.0806 2185 58
  185.1281 34.9 1
  187.1444 19142.8 510
  198.0372 73.9 2
  199.045 197.4 5
  206.0965 45.4 1
  212.0531 8754.3 233
  220.1121 94.6 3
  221.1199 200.8 5
  225.0605 21 1
  229.1917 37530.4 999
  239.0765 23.6 1
  254.1001 678.9 18
  366.2001 24 1
  428.2367 5877.6 156
//