MassBank Record: MSBNK-HBM4EU-HB002515
ACCESSION: MSBNK-HBM4EU-HB002515
RECORD_TITLE: Dixyrazine ; LC-ESI-QTOF; MS2; CE: 40 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: 6576 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 40 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: splash10-0002-9620000000-1d016bf6953bea1b13e9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
56.0481 22356.7 65
58.0639 40827.4 118
70.0635 91159.9 264
82.0631 20348.4 59
84.0789 16044.2 46
87.0417 45974.4 133
97.0736 104562 302
98.0811 345549.9 999
101.1045 166804.2 482
125.1034 31833.1 92
144.098 26493 77
172.1147 34141 99
179.0677 16822.8 49
180.0754 124513 360
187.1379 73985.7 214
212.0462 109334.7 316
229.184 55744.5 161
//
system version 2.2.6-SNAPSHOT