ACCESSION: MSBNK-HBM4EU-HB002669
RECORD_TITLE: Dixyrazine ; ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-0gyt-4950000000-3a77491fdb0fcd56925a
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  55.0567 8.9 1
  56.052 92.5 13
  57.0718 15.5 2
  58.0676 214 30
  59.0514 22.9 3
  67.0435 8.8 1
  68.0512 31.3 4
  69.0351 13.7 2
  69.046 10.2 1
  70.067 632.3 88
  71.0743 7.9 1
  72.0823 19.6 3
  73.03 16.2 2
  76.0771 6 1
  79.0555 5.5 1
  80.0507 11.5 2
  81.071 8.3 1
  82.0663 174.2 24
  83.0615 108.4 15
  84.0819 106.7 15
  85.0896 8.2 1
  86.061 22.2 3
  87.0451 561.3 78
  88.0767 5.2 1
  89.0606 7.5 1
  91.055 8.1 1
  93.0707 5.1 1
  94.0658 28.9 4
  95.0861 7 1
  96.0814 28.6 4
  97.0768 1870.5 260
  98.0266 4.6 1
  98.0849 7188.2 999
  99.0922 383.3 53
  100.0763 74.8 10
  101.0414 4 1
  101.1081 5246.8 729
  102.0919 4.3 1
  105.0704 5.2 1
  106.0656 16 2
  107.086 5.3 1
  108.0814 14.6 2
  109.0763 26 4
  110.0842 255.9 36
  111.0918 44.5 6
  112.1121 141.7 20
  113.1076 74.8 10
  114.0916 22.8 3
  115.0545 4.1 1
  118.0864 71.7 10
  119.0856 6.3 1
  120.0814 4 1
  121.1013 3.7 1
  123.0916 5.9 1
  124.0216 27.2 4
  125.1075 1336 186
  126.0465 6.4 1
  127.1229 37.7 5
  128.062 4.8 1
  129.07 12.1 2
  130.0862 65.7 9
  131.0855 33.9 5
  132.1019 42.6 6
  136.0215 12.5 2
  138.1151 13.7 2
  139.1229 34.6 5
  140.1306 251.8 35
  141.1383 15.7 2
  142.0861 14.2 2
  143.1177 10.2 1
  144.1019 682.3 95
  145.0885 7.8 1
  146.1173 21.2 3
  148.0214 9.8 1
  150.0461 16.1 2
  151.054 56.6 8
  152.0619 102.4 14
  153.0223 4.2 1
  153.0694 19.3 3
  154.0649 7.8 1
  155.1541 112.8 16
  156.1016 13.9 2
  157.0969 3.7 1
  158.1172 20.1 3
  159.1129 12.9 2
  160.1329 5.1 1
  161.0411 3.9 1
  162.0358 4.9 1
  163.0447 4.2 1
  164.9852 4 1
  166.0649 14.2 2
  167.0726 55.1 8
  168.0805 14.5 2
  169.1697 5.8 1
  171.1125 15.7 2
  172.034 4.1 1
  172.1203 1528.8 212
  173.1283 7.9 1
  175.1441 6.1 1
  176.0521 4.5 1
  177.0571 7.2 1
  178.0648 126 18
  179.0727 428.5 60
  180.0808 5049.5 702
  181.0883 13.6 2
  184.0339 15 2
  185.1282 36.2 5
  186.1365 6.5 1
  187.1441 5797.4 806
  193.0883 15.2 2
  194.0963 12.5 2
  198.037 108.5 15
  199.0448 273 38
  200.0527 13.4 2
  204.0805 9.8 1
  205.0885 8.3 1
  206.0963 86.5 12
  208.1117 5.1 1
  210.037 6.5 1
  211.0447 23 3
  212.0529 6532.5 908
  213.1593 9.3 1
  214.0682 7.2 1
  215.1754 8.8 1
  220.1119 133.4 19
  221.1198 167.1 23
  222.1276 7.5 1
  223.0449 6 1
  224.0526 34.1 5
  225.0604 34 5
  226.0683 10.6 1
  229.1913 5467.4 760
  238.0683 39.1 5
  239.0762 28.1 4
  240.0839 7 1
  252.0843 10.6 1
  253.092 9.1 1
  254.0997 201.5 28
  380.233 5.2 1
  428.2367 75.1 10
//