MassBank Record: HB002667

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Dixyrazine ; ESI-QTOF; MS2; CE: 45eV; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB002667
RECORD_TITLE: Dixyrazine ; ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$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$SPLASH: splash10-004r-3980000000-5ac450c5c9739cc3b1ed
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  56.0521 68.8 4
  57.0597 11.7 1
  58.0675 164.2 10
  59.0514 18.2 1
  68.0513 22.1 1
  69.0353 9.4 1
  70.067 502.3 31
  72.0822 16.5 1
  73.0299 12.2 1
  81.0711 8.4 1
  82.0663 130.8 8
  83.0615 77.2 5
  84.0819 82.9 5
  86.0611 14.3 1
  87.0451 537.7 33
  94.0659 26 2
  96.0815 23.7 1
  97.0768 1541.1 95
  98.0849 6301.8 388
  99.0922 393.6 24
  100.0763 64.4 4
  101.1082 6310.1 389
  106.0656 15.9 1
  108.0814 15.3 1
  109.0763 22.4 1
  110.0842 230.2 14
  111.0919 43.2 3
  112.1121 149.1 9
  113.1077 72 4
  114.0917 21.4 1
  118.0864 88.9 5
  124.0217 25.6 2
  125.1076 1679 103
  127.123 44.5 3
  129.0699 8.6 1
  130.0862 60.7 4
  131.0856 30.5 2
  132.1019 53.4 3
  136.0215 9.4 1
  138.1151 14.3 1
  139.1229 41.5 3
  140.1307 335.8 21
  141.1384 22.4 1
  142.0861 15.6 1
  143.1177 10.5 1
  144.1019 723.7 45
  146.1174 25.8 2
  150.046 10.7 1
  151.0541 41.2 3
  152.0619 72.4 4
  153.0693 13.5 1
  155.154 149.4 9
  156.1017 17.7 1
  158.1174 22.6 1
  159.1129 13.5 1
  166.0649 9.4 1
  167.0728 34.6 2
  168.0805 9.1 1
  169.1696 8.3 1
  171.1126 17.7 1
  172.1204 1774.1 109
  173.1285 11.2 1
  175.144 11.4 1
  178.0648 86.5 5
  179.0727 267.9 16
  180.0807 3612.6 222
  181.0882 16.4 1
  184.0338 9.7 1
  185.1282 38.6 2
  187.1443 11784 726
  193.0886 12.3 1
  194.0964 10.7 1
  198.0371 93.4 6
  199.0449 250 15
  200.0527 14.6 1
  206.0964 69.8 4
  211.0448 15.7 1
  212.053 8274.7 510
  213.1597 10.9 1
  214.0684 10.1 1
  215.1755 10.7 1
  220.112 119.7 7
  221.1198 202.8 12
  222.1274 8.8 1
  224.0527 24.7 2
  225.0606 30.7 2
  226.0683 11 1
  229.1916 16223.9 999
  238.0686 27.6 2
  239.0763 27.1 2
  240.0843 10.5 1
  252.0842 12.3 1
  253.0921 9.6 1
  254.1 399.8 25
  380.2334 8.9 1
  428.2367 677.5 42
//