ACCESSION: MSBNK-HBM4EU-HB002314
RECORD_TITLE: Dixyrazine ; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-0h0a-3950000000-19b0ca10083a8fd25372
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  57.0571 7212.5 4
  57.062 11168.9 7
  57.0748 12435.1 7
  57.0864 10422.1 6
  57.1028 5878.2 4
  57.1049 6787.6 4
  57.13 7793.3 5
  58.065 16643.8 10
  70.065 96923.8 58
  82.065 31505.2 19
  84.0807 21737 13
  87.044 138834.5 84
  97.076 231501.5 139
  98.0839 997452.1 600
  99.0916 80115.7 48
  100.0759 15060.6 9
  101.1073 1084398.6 653
  110.084 24121.8 15
  111.0913 4552.2 3
  112.1121 40022.2 24
  113.1073 18451.1 11
  118.0862 30738.5 19
  125.1073 347399.1 209
  127.1228 5280.7 3
  130.086 10256.1 6
  132.102 15628.2 9
  139.1228 4978.7 3
  140.1307 80188.7 48
  144.102 161753.2 97
  155.1544 44893 27
  172.1207 316449.8 190
  180.0809 254770.3 153
  187.1442 1659568.5 999
  198.037 17105.2 10
  199.0452 47928.3 29
  212.053 1111698.5 669
  220.1124 13970.2 8
  221.1202 40515 24
  229.1915 1454326.3 875
  254.1001 89183.6 54
  428.2367 4645.1 3
//