MassBank Record: MSBNK-HBM4EU-HB002516
ACCESSION: MSBNK-HBM4EU-HB002516
RECORD_TITLE: Dixyrazine ; LC-ESI-QTOF; MS2; CE: 45 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
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)
COMMENT: Flow Injection
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: 6577 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 428.2367
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-9510000000-f689ed61bc14f3189401
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
56.048 29488.5 83
58.0637 55860.6 157
70.0631 114560.8 323
82.0627 30083.5 85
84.0782 18061.5 51
87.0414 47188.4 133
97.0728 134638 379
98.0807 354821.3 999
101.104 151387 426
125.1029 30078.2 85
144.0957 20413.6 57
172.1149 27040.2 76
179.0658 32993.1 93
180.0743 176255 496
187.1376 37260.5 105
212.0457 89290.1 251
229.1829 22487.9 63
//