MassBank Record: MSBNK-HBM4EU-HB002318
ACCESSION: MSBNK-HBM4EU-HB002318
RECORD_TITLE: Dixyrazine ; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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$SPLASH: splash10-0002-8920000000-f0f50c878d3771628024
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
56.0493 13829.6 10
57.0591 7132.7 5
57.0617 7809.8 6
57.0682 6880.5 5
57.0774 12443.9 9
57.0952 8807.6 6
57.1088 6355.6 5
57.1146 11887.4 9
57.1274 9429.9 7
57.1521 5951.3 4
58.065 41535.4 30
70.065 194229.8 142
82.065 75300.7 55
83.0601 12930.5 9
84.0806 53602.4 39
86.0601 11946.4 9
87.044 146201.8 107
97.076 442374.5 322
98.0838 1370624.4 999
99.0916 71077.8 52
100.0757 27540 20
101.1073 643356 469
110.084 38984.7 28
111.0917 9110.5 7
112.0995 36290 26
113.1072 29445.1 21
118.0859 13400.6 10
125.1073 145737.1 106
130.0864 18448.6 13
132.1018 5507.2 4
140.1309 21627.1 16
144.102 128337 94
155.1544 18703.5 14
172.1207 173148.2 126
178.0653 11573.6 8
179.073 115243.5 84
180.0809 877486.1 640
187.1441 177420.5 129
188.9125 16206.3 12
198.0373 21724.4 16
199.0452 65628.2 48
206.0969 21824.5 16
212.053 588914.8 429
220.1125 22300.1 16
221.1206 18874.9 14
229.1913 62577.2 46
238.0681 7034 5
273.8047 21666.8 16
//