ACCESSION: MSBNK-HBM4EU-HB000728
RECORD_TITLE: Dixyrazine; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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$CHROMATOGRAPHY: RETENTION_TIME 8.949 min
AC$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: splash10-0002-9500000000-31b594dc6238f5eb5dc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.57
58.0649 C3H8N+ 1 58.0651 -3.81
59.0491 C3H7O+ 1 59.0491 -1.07
68.0493 C4H6N+ 1 68.0495 -2.35
70.065 C4H8N+ 1 70.0651 -2.14
72.0807 C4H10N+ 1 72.0808 -1.12
82.065 C5H8N+ 1 82.0651 -1.24
83.0604 C4H7N2+ 1 83.0604 -0.26
84.0807 C5H10N+ 1 84.0808 -1
86.06 C4H8NO+ 1 86.06 -1.03
87.044 C4H7O2+ 1 87.0441 -0.6
94.0648 C6H8N+ 1 94.0651 -3.41
96.0812 C6H10N+ 1 96.0808 4.42
97.076 C5H9N2+ 1 97.076 -0.32
98.0838 C5H10N2+ 1 98.0838 -0.63
99.0916 C5H11N2+ 1 99.0917 -0.79
100.0755 C5H10NO+ 1 100.0757 -2.33
101.1072 C5H13N2+ 1 101.1073 -0.78
102.1111 H14N4O2+ 1 102.1111 -0.46
110.0838 C6H10N2+ 1 110.0838 -0.34
111.0916 C6H11N2+ 1 111.0917 -0.87
112.0995 C6H12N2+ 1 112.0995 -0.09
112.1119 C7H14N+ 1 112.1121 -1.34
113.1072 C6H13N2+ 1 113.1073 -0.68
125.1072 C7H13N2+ 1 125.1073 -0.83
130.0861 C6H12NO2+ 1 130.0863 -1.02
144.1018 C7H14NO2+ 1 144.1019 -0.75
151.0543 C12H7+ 1 151.0542 0.69
167.0726 C12H9N+ 2 167.073 -2.37
168.081 C12H10N+ 1 168.0808 1.37
172.1205 C8H16N2O2+ 1 172.1206 -0.63
178.0652 C13H8N+ 2 178.0651 0.27
179.0729 C13H9N+ 2 179.073 -0.31
180.0807 C13H10N+ 2 180.0808 -0.3
181.0837 C8H11N3O2+ 1 181.0846 -4.61
184.0347 C12H8S+ 1 184.0341 3.39
185.0418 C12H9S+ 1 185.0419 -0.58
187.1444 C9H19N2O2+ 1 187.1441 1.55
196.0754 C13H10NO+ 1 196.0757 -1.59
198.0373 C12H8NS+ 1 198.0372 0.32
199.0449 C12H9NS+ 1 199.045 -0.75
206.0964 C15H12N+ 2 206.0964 -0.16
211.0452 C13H9NS+ 1 211.045 1.02
212.0527 C13H10NS+ 1 212.0528 -0.49
220.1121 C16H14N+ 2 220.1121 0.3
224.0518 C14H10NS+ 1 224.0528 -4.61
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
56.0492 194569.6 53
58.0649 418070 114
59.0491 21904.1 6
68.0493 27206.1 7
70.065 1284867.6 353
72.0807 30698.9 8
82.065 316133.6 86
83.0604 122003.9 33
84.0807 215160.8 59
86.06 57526.5 15
87.044 331399.5 91
94.0648 28068.1 7
96.0812 25698.2 7
97.076 1421041.9 390
98.0838 3632117.5 999
99.0916 182527.9 50
100.0755 61203 16
101.1072 850971.6 234
102.1111 15337.7 4
110.0838 71637.8 19
111.0916 31200.3 8
112.0995 122898.8 33
112.1119 49268.2 13
113.1072 83718.4 23
125.1072 134140 36
130.0861 34233.5 9
144.1018 179536.8 49
151.0543 23218.1 6
167.0726 70142.4 19
168.081 18100.6 4
172.1205 132508.8 36
178.0652 71658.1 19
179.0729 555603.6 152
180.0807 2424738.5 666
181.0837 62649.3 17
184.0347 23327.8 6
185.0418 31031.6 8
187.1444 57935.7 15
196.0754 21250.7 5
198.0373 52101.3 14
199.0449 121160.6 33
206.0964 46570.2 12
211.0452 29910.4 8
212.0527 709433 195
220.1121 46531.9 12
224.0518 36410.8 10
//