ACCESSION: MSBNK-HBM4EU-HB002307
RECORD_TITLE: Dixyrazine ; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20% (nominal)
AC$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$SPLASH: splash10-004i-0000900000-fb6e9d7f617965ef6c15
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0688 6207.1 1
  57.0813 16139.9 2
  57.0906 15901.4 2
  57.101 12749.5 2
  57.1044 11862.7 2
  57.1174 10253.2 1
  57.1354 7615.4 1
  57.142 9865.7 1
  187.144 12071.4 2
  229.1909 126280 17
  428.2367 7451465.5 999
//