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MassBank Record: MSBNK-HBM4EU-HB002317

Dixyrazine ; LC-ESI-ITFT; MS2; CE: 70%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB002317
RECORD_TITLE: Dixyrazine ; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-0002-7930000000-65692a74426c8c19c97c
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  56.0493 10208 7
  57.0546 4550.3 3
  57.0587 7577.3 5
  57.07 9935.3 7
  57.0762 12677.5 8
  57.0801 8632 6
  57.0846 10904.1 7
  57.0876 8529.5 6
  57.0989 8616.9 6
  57.1013 9118.7 6
  57.1095 9023.7 6
  57.1394 8225.2 5
  58.065 36153.8 24
  70.065 191900.4 127
  82.065 74498.3 49
  83.0602 14309.3 9
  84.0806 53973.7 36
  86.0599 13557.5 9
  87.0439 169453.3 112
  97.076 455730.2 302
  98.0838 1506720.5 999
  99.0916 81231.8 54
  100.0758 31525.1 21
  101.1073 871746.3 578
  110.0838 39293.8 26
  111.0915 7417.6 5
  112.112 45355.3 30
  113.1072 25529.9 17
  118.0862 21192 14
  124.021 6070.6 4
  125.1073 209637.6 139
  130.0861 23709.8 16
  132.1019 6391.5 4
  140.1308 40862.3 27
  144.1019 171457.3 114
  155.1544 27422.3 18
  172.1207 237716.8 158
  178.0642 10858.9 7
  179.0731 79324.3 53
  180.0809 784267.6 520
  187.1441 386344.2 256
  188.9234 21293 14
  198.037 22560.1 15
  198.7629 15260.1 10
  199.0452 68393.1 45
  206.0974 18241.9 12
  212.053 795907 528
  220.1126 26081.3 17
  221.1202 25954.8 17
  229.1914 150307.4 100
  238.0689 8210.1 5
  254.1 13000 9
  273.8041 18128.9 12
//

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