MassBank Record: MSBNK-HBM4EU-HB001980
ACCESSION: MSBNK-HBM4EU-HB001980
RECORD_TITLE: Dixyrazine ; LC-ESI-QFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2020.02.20
AUTHORS: Annelaure Damont, Kathleen Rousseau, Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, 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)
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: Orbitrap Fusion Tribrid Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 80% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5
AC$CHROMATOGRAPHY: FLOW_RATE 100 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 428.2367
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000t-6910000000-fd4223da3f9d16238376
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
97.0762 18616269 417
98.084 42777768.8 959
99.0918 2226360.9 50
100.0758 688214.3 15
101.1075 9709934.4 218
110.084 1680084.1 38
111.0918 500389.9 11
112.0996 1123070.6 25
113.1074 683447.4 15
125.1075 1382175.7 31
140.1308 99703.8 2
144.1019 1419687.1 32
151.0541 549707.2 12
152.062 620185.9 14
167.073 1391976.7 31
172.1205 1707660.8 38
178.0651 1920478 43
179.073 10962201.1 246
180.0808 44550384 999
185.0419 563963.3 13
187.1439 619651.3 14
196.0755 459136.3 10
198.0371 987414.7 22
199.0449 2009756.9 45
206.0961 1145123.1 26
211.0449 769251.5 17
212.0527 8539328.5 191
220.1119 1214978.1 27
224.0523 808990.4 18
229.1918 39115.2 1
238.0687 632838.2 14
//