ACCESSION: MSBNK-HBM4EU-HB002316
RECORD_TITLE: Dixyrazine ; LC-ESI-ITFT; MS2; CE: 65%; R=7500; [M+H]+
DATE: 2020.02.20
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2000 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
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$INSTRUMENT: LTQ Orbitrap XL Thermo Fisher Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

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

PK$SPLASH: splash10-0gvk-6930000000-6848f76c8a04d67a07f7
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  56.0494 7014.9 5
  57.0518 5615.3 4
  57.0614 4869.7 4
  57.0644 12802.7 10
  57.0707 8822.7 7
  57.0755 7914.9 6
  57.08 7943.3 6
  57.0819 8861.3 7
  57.092 9030 7
  57.0966 7125.6 6
  57.1014 8336 6
  57.1066 7733.4 6
  57.1141 8123.5 6
  57.121 7472 6
  57.1322 6993 5
  58.065 28681.5 22
  70.065 150486.8 117
  82.065 49235.6 38
  83.0603 6150.9 5
  84.0806 40881.6 32
  87.0439 170406.1 132
  97.076 341667.2 265
  98.0838 1287609.4 999
  99.0917 76673.3 59
  100.0758 24238 19
  101.1073 904236.6 702
  110.0839 31888.9 25
  112.1121 39850.2 31
  113.1073 25409.7 20
  118.0864 21768.3 17
  125.1073 245108 190
  130.0861 17734.2 14
  132.1018 8995.2 7
  140.1307 51181.2 40
  144.102 160236.6 124
  155.1543 33598.9 26
  172.1207 263621.3 205
  179.073 36246.2 28
  180.0809 539544.4 419
  187.1441 607750.3 472
  188.9293 14198.5 11
  198.0374 21352.4 17
  199.0452 59721.9 46
  206.0967 12475.6 10
  212.053 850607.6 660
  220.1121 20278.6 16
  221.1203 31870.9 25
  229.1915 322959.5 251
  254.1001 26898.2 21
  273.8046 13724.6 11
//