ACCESSION: MSBNK-HBM4EU-HB000721
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H33N3O2S
CH$EXACT_MASS: 427.2293
CH$SMILES: CC(CN1CCN(CC1)CCOCCO)CN2C3=CC=CC=C3SC4=CC=CC=C42
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$LINK: CHEBI
135695
CH$LINK: KEGG
D07865
CH$LINK: PUBCHEM
CID:17182
CH$LINK: INCHIKEY
MSYUMPGNGDNTIQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16265
AC$INSTRUMENT: LTQ Orbitrap XL Thermo 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.957 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 428.2363
MS$FOCUSED_ION: PRECURSOR_M/Z 428.2366
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-0002-9820000000-758aacadcb32d3a660cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0493 C4H6N+ 1 68.0495 -1.96
69.0332 C4H5O+ 1 69.0335 -4.94
70.065 C4H8N+ 1 70.0651 -2.01
72.0806 C4H10N+ 1 72.0808 -2.71
73.0283 C3H5O2+ 1 73.0284 -1.03
82.0651 C5H8N+ 1 82.0651 -0.17
83.0603 C4H7N2+ 1 83.0604 -0.53
84.0808 C5H10N+ 1 84.0808 0.14
86.0601 C4H8NO+ 1 86.06 0.51
87.0441 C4H7O2+ 1 87.0441 0
94.0652 C6H8N+ 1 94.0651 0.83
96.0809 C6H10N+ 1 96.0808 0.91
97.0761 C5H9N2+ 1 97.076 0.95
98.0839 C5H10N2+ 1 98.0838 0.34
99.0809 C6H11O+ 1 99.0804 4.31
99.0916 C5H11N2+ 1 99.0917 -0.26
100.0756 C5H10NO+ 1 100.0757 -0.64
101.1073 C5H13N2+ 1 101.1073 0.01
110.0839 C6H10N2+ 1 110.0838 0.37
111.0917 C6H11N2+ 1 111.0917 0.59
112.0995 C6H12N2+ 1 112.0995 0.27
112.1121 C7H14N+ 1 112.1121 0.11
113.1074 C6H13N2+ 1 113.1073 0.62
118.0865 C5H12NO2+ 1 118.0863 1.65
124.0215 C6H6NS+ 1 124.0215 -0.56
125.1074 C7H13N2+ 1 125.1073 0.39
130.0863 C6H12NO2+ 1 130.0863 0.27
140.1308 C8H16N2+ 1 140.1308 0.09
144.1019 C7H14NO2+ 1 144.1019 0.27
145.1048 C8H17S+ 1 145.1045 1.8
155.1543 C9H19N2+ 1 155.1543 0.37
172.1207 C8H16N2O2+ 1 172.1206 0.33
178.0654 C13H8N+ 1 178.0651 1.62
179.073 C13H9N+ 2 179.073 0.35
180.0808 C13H10N+ 2 180.0808 0.36
181.084 C8H11N3O2+ 1 181.0846 -3.03
187.1441 C9H19N2O2+ 1 187.1441 0.24
188.1475 C10H22NS+ 1 188.1467 4.04
196.0752 C13H10NO+ 1 196.0757 -2.74
198.0374 C12H8NS+ 1 198.0372 0.89
199.0452 C12H9NS+ 1 199.045 0.9
206.0964 C15H12N+ 2 206.0964 0.03
212.0529 C13H10NS+ 1 212.0528 0.41
213.0562 C8H11N3O2S+ 1 213.0566 -2.1
220.112 C16H14N+ 2 220.1121 -0.32
221.1198 C16H15N+ 2 221.1199 -0.37
224.0531 C14H10NS+ 1 224.0528 1.17
229.1912 C12H25N2O2+ 1 229.1911 0.64
230.1936 C13H28NS+ 1 230.1937 -0.23
238.0691 C15H12NS+ 1 238.0685 2.62
254.1 C16H16NS+ 1 254.0998 0.67
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
68.0493 11780.1 5
69.0332 7646.7 3
70.065 529464.6 266
72.0806 13101.7 6
73.0283 15865.3 7
82.0651 130108.8 65
83.0603 19648.7 9
84.0808 104728.8 52
86.0601 20251 10
87.0441 283911 142
94.0652 14178.7 7
96.0809 14500.1 7
97.0761 657079.3 330
98.0839 1983535.4 999
99.0809 15082 7
99.0916 108992.2 54
100.0756 30104.5 15
101.1073 969398.8 488
110.0839 49652.9 25
111.0917 16571.4 8
112.0995 62998.3 31
112.1121 60872.6 30
113.1074 47539.8 23
118.0865 31793.4 16
124.0215 9480.4 4
125.1074 199787.2 100
130.0863 23961.2 12
140.1308 33275.1 16
144.1019 198856.3 100
145.1048 9647.9 4
155.1543 27747.4 13
172.1207 220675.1 111
178.0654 10245.5 5
179.073 95163.9 47
180.0808 867104.5 436
181.084 97046.2 48
187.1441 305725.4 153
188.1475 25935 13
196.0752 11055.4 5
198.0374 20513 10
199.0452 75849.1 38
206.0964 18649.7 9
212.0529 749324.9 377
213.0562 85102.3 42
220.112 26776.6 13
221.1198 18072.7 9
224.0531 7411.7 3
229.1912 97194.6 48
230.1936 8530.6 4
238.0691 10910.1 5
254.1 9390.7 4
//