ACCESSION: MSBNK-HBM4EU-HB002319
RECORD_TITLE: Dixyrazine ; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-000t-9810000000-9e60cb739eeeb8daf053
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  56.0493 16623.2 13
  57.0516 4773.8 4
  57.0556 8006.8 6
  57.0636 11177.3 8
  57.0671 8540.7 6
  57.0794 10134.6 8
  57.0869 11450.9 9
  57.0968 10343.2 8
  57.1077 7506 6
  57.1203 7757 6
  57.1324 5546.8 4
  58.065 48153.5 36
  70.065 192793.2 145
  82.065 77763.1 58
  83.0602 19536.1 15
  84.0807 55031.2 41
  86.0598 11400.5 9
  87.0439 117193.9 88
  97.076 450905 339
  98.0838 1328261.8 999
  99.0916 65656 49
  100.0756 26339.4 20
  101.1073 468015.7 352
  110.084 40149.4 30
  111.092 6812.7 5
  112.0994 38668.4 29
  113.1075 24764.1 19
  118.0861 5541.5 4
  124.0209 4733.9 4
  125.1072 93564.1 70
  130.0861 17464 13
  140.1309 8417.2 6
  144.1019 99583.8 75
  155.1546 7363.9 6
  172.1206 114336.8 86
  178.0652 19180.1 14
  179.0731 164817.4 124
  180.0809 958371.4 721
  187.144 88560.5 67
  188.9159 14645.4 11
  198.0373 25005.9 19
  199.0452 59248.4 45
  206.0962 21391.7 16
  212.053 434151.7 327
  220.1122 21650.7 16
  221.1196 12255.9 9
  229.1916 22705.3 17
  238.0693 9022.9 7
  273.8042 18590.4 14
//