ACCESSION: MSBNK-HBM4EU-HB002315
RECORD_TITLE: Dixyrazine ; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-0gy2-4940000000-045c505e9c459915134a
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  56.0493 6805.4 6
  57.0524 4979.5 4
  57.0547 7548.4 6
  57.0667 9456.3 8
  57.0716 8794.1 7
  57.0778 8958.2 8
  57.0888 5963.9 5
  57.0946 6914.4 6
  57.0993 5262 4
  57.1117 5866.7 5
  57.1301 7254.2 6
  57.1425 6496 6
  58.065 21772.1 19
  70.065 130554 111
  82.065 39370.9 34
  84.0806 32183.5 27
  87.044 157400.5 134
  97.0761 294471.5 251
  98.0839 1171928 999
  99.0916 82373.6 70
  100.0758 22554.9 19
  101.1073 1030282.9 878
  110.084 30718.6 26
  111.0918 5127.2 4
  112.1121 40769 35
  113.1074 20971.7 18
  118.0863 25178.9 21
  124.0217 5109.6 4
  125.1073 316672.5 270
  127.1229 5802.2 5
  130.0861 12367.4 11
  132.1018 14247.1 12
  139.1233 8627.7 7
  140.1308 67748 58
  144.102 171146 146
  155.1544 39403.7 34
  172.1207 310057 264
  179.0729 15097.9 13
  180.0809 396274.6 338
  187.1442 1062694.9 906
  188.9336 14801.5 13
  198.0369 18093.4 15
  199.0452 53105.9 45
  206.0964 11427.5 10
  212.053 1003867.7 856
  220.1125 20040 17
  221.1202 37393.9 32
  229.1915 721982.7 615
  254.1002 48582.3 41
//