MassBank Record: MSBNK-HBM4EU-HB002707
ACCESSION: MSBNK-HBM4EU-HB002707
RECORD_TITLE: Mefruside; ESI-QTOF; MS2; CE: 45eV; 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 45 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: splash10-001i-9750000000-4ef4ad475500b3831fda
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
51.0271 0.1 3
53.0419 0.7 19
55.0569 1.3 37
56.0528 0.1 3
57.0362 4.4 122
58.0312 0.1 2
58.0679 0.2 5
62.0082 0.5 14
65.041 0.4 11
66.0483 0.2 7
68.0507 0.3 7
69.0719 2.6 72
70.0673 0.4 11
71.0877 0.8 21
72.0818 0.1 2
72.9847 0.2 7
73.054 0.1 4
74.017 0.1 4
77.0404 1 28
78.0358 0.1 3
79.056 8.4 233
80.0529 0.1 3
81.0036 0.1 3
81.0717 30.3 844
82.0669 0.3 9
83.0516 0.1 3
83.0858 0.1 3
84.0047 0.2 5
84.0825 35.8 999
84.9865 0.1 2
85.0651 0.1 4
86.0617 5.6 157
87.0712 0.1 3
88.9786 0.1 2
90.0345 0.1 4
91.0188 0.1 3
92.0502 0.1 2
93.0714 0.1 4
94.0665 0.5 15
95.0746 0.8 23
96.0821 4 111
97.066 0.5 14
98.0069 0.1 2
98.0981 0.4 11
99.0005 0.6 15
99.0817 9.5 264
100.0761 0.1 4
100.9798 0 1
101.0162 0.4 12
102.012 0 1
104.0512 0.1 4
105.0577 0.1 3
106.0295 0.2 7
107.0131 0.1 4
108.0808 0.2 5
108.9849 4.8 133
110.0975 2.2 60
111.1055 1.1 31
111.9944 0.2 5
112.1131 1.2 32
112.9794 0.4 10
114.0113 0.5 14
114.9955 1.8 50
116.9569 1.4 38
119.0856 0.2 6
119.9679 0.6 17
122.0232 0.1 3
123.9954 0.4 11
126.0109 0.2 7
126.9955 0.2 6
128.108 3.7 104
129.1157 15 419
130.0032 0.1 2
131.0016 0.1 2
135.0807 0.1 2
136.9929 0.1 4
139.9906 0.9 26
140.9747 3.1 86
142.0063 7 195
142.9903 20.5 571
143.9679 0.6 18
144.9515 0.7 19
146.9658 0.1 4
153.9971 0.1 2
155.0075 0 1
156.0219 2.4 67
156.9507 0.1 2
171.9637 0.1 4
172.9468 4.7 131
174.9639 0.1 3
176.9396 0 1
189.9736 12.2 339
190.9571 0.3 8
201.9641 0.1 4
203.9894 8.7 242
205.9678 0.1 2
207.9839 2.1 59
208.9165 0.1 2
209.9453 0.1 3
217.9798 26.5 738
218.9764 0.3 9
219.9822 0.1 2
221.999 0.1 3
223.9591 0.1 2
225.9433 0.1 3
231.9952 0.2 5
237.9418 0.2 7
253.9358 21 584
254.9172 0 1
267.9516 5.5 152
284.9783 2.8 77
296.9783 1 29
337.0118 0 1
//