MassBank Record: MSBNK-HBM4EU-HB002709
ACCESSION: MSBNK-HBM4EU-HB002709
RECORD_TITLE: Mefruside; ESI-QTOF; MS2; CE: 50eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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$NAME: Mefruside
CH$NAME: 4-Chloro-N1-methyl-N1-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H19ClN2O5S2
CH$EXACT_MASS: 382.0424
CH$SMILES: CN(CC1(C)CCCO1)S(=O)(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O
CH$IUPAC: InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)
CH$LINK: CAS
7195-27-9
CH$LINK: COMPTOX
DTXSID0048844
CH$LINK: INCHIKEY
SMNOERSLNYGGOU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:4047
AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$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 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
MS$FOCUSED_ION: PRECURSOR_M/Z 383.0497
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001l-9830000000-23000713b6db0809c07a
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
50.0195 0.1 2
51.0264 0.1 5
53.0415 0.9 27
55.0568 1.2 38
56.0523 0.1 5
57.0361 3.8 119
58.0678 0.3 9
62.0082 0.3 9
65.041 0.3 11
66.0486 0.2 6
67.0556 0.1 5
68.0518 0.2 6
69.072 2.1 64
70.0676 0.4 12
71.0876 0.5 16
72.0829 0.1 3
72.9858 0.3 10
74.0172 0.2 6
77.0406 1 31
78.0345 0.1 2
79.0559 7.8 242
80.0513 0.1 4
81.0716 23.1 719
81.9964 0 1
82.0661 0.4 13
83.05 0.1 4
83.8297 0.3 10
84.0048 0.1 5
84.0824 32.1 999
84.9843 0.1 2
85.0665 0.2 5
86.0615 4.7 148
87.0006 0.2 6
88.979 0 1
90.0351 0.2 7
91.0188 0.1 4
92.052 0.1 2
93.071 0.2 6
94.0665 0.9 27
95.0739 0.8 26
96.082 3.8 119
97.0656 0.4 14
98.0053 0.1 2
98.0978 0.3 10
99.0005 0.7 21
99.0817 6.4 200
99.9956 0.1 3
100.1126 0.1 3
101.0166 0.5 15
104.0505 0.1 3
105.0589 0.1 2
106.03 0.3 11
107.0127 0.3 8
108.0812 0.2 5
108.9849 7.5 234
110.0973 1.8 55
110.9999 0.1 3
111.1053 0.5 15
112.1131 0.9 27
112.9796 0.7 22
114.0116 0.8 25
114.9954 2.2 69
116.9569 1.5 48
118.9722 0.3 8
119.9681 0.7 20
122.025 0.1 3
123.9956 0.8 25
126.0118 0.3 10
126.995 0.2 5
128.0271 0.8 24
128.1082 2.2 68
128.9748 0.1 2
129.1157 7.3 227
130.0011 0 1
130.9718 0.1 2
135.08 0 1
136.9951 0.1 3
139.9906 1.2 38
140.9746 4.5 141
142.0063 7.7 238
142.9903 24.9 776
143.9674 0.8 26
144.952 0.7 21
146.967 0.1 3
153.9984 0 1
155.0068 0.1 2
156.022 2.2 68
156.9514 0.1 3
171.962 0.2 7
172.9467 4.7 147
174.962 0.1 5
189.9735 8.8 274
190.9566 0.2 6
201.9601 0.1 4
203.9892 5.6 175
205.9641 0.1 2
207.984 1.4 43
209.9447 0 1
217.9797 19 593
218.9757 0.2 6
219.9806 0.1 3
221.9987 0.1 2
223.9614 0.1 2
225.9409 0.1 3
231.9957 0.1 2
237.9405 0.1 4
253.9356 7.8 243
267.9516 1.5 48
284.9789 0.5 15
296.9779 0.3 11
//