MassBank Record: MSBNK-HBM4EU-HB002705
ACCESSION: MSBNK-HBM4EU-HB002705
RECORD_TITLE: Mefruside; ESI-QTOF; MS2; CE: 35eV; 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 35 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: splash10-0fai-8690000000-437da5e83309fd45bdd3
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
51.0253 0.1 2
53.0416 0.7 14
55.057 0.8 15
56.0526 0.1 2
57.0363 3.9 75
57.0482 0.1 2
58.0672 0.2 4
62.0072 0.1 3
65.0414 0.2 4
66.0493 0.1 2
68.0511 0.1 1
69.072 2.9 56
70.0671 0.4 8
70.0719 0.1 2
71.0879 0.8 15
72.9851 0.1 2
73.0912 0.2 3
74.0185 0 1
77.0405 0.5 10
79.0561 5.5 105
80.0493 0.1 1
81.0158 0.1 1
81.0458 0.1 2
81.0716 37 709
82.0665 0.3 6
82.9842 0 1
83.087 0.1 2
84.0136 0.1 2
84.0261 0.1 2
84.0825 27.5 527
85.0909 0.1 2
86.0616 5.9 113
87.069 0.1 2
88.9786 0.1 1
91.0555 0 1
93.0701 0.1 1
94.0662 0.3 6
95.0744 0.4 7
96.0819 3.7 72
97.0662 1.1 20
97.0711 0.1 1
98.0069 0.1 1
98.0978 0.5 9
99.0009 0.2 3
99.0816 22.4 430
99.9964 0 1
100.1133 0.2 4
101.0164 0.1 2
102.012 0.1 1
104.0494 0 1
105.0566 0.1 1
106.0295 0.1 1
107.0862 0.1 2
108.0813 0.1 2
108.9846 1.1 21
110.0974 2.6 50
111.1053 2 38
112.113 1.3 26
112.9796 0.2 4
114.0111 0.2 4
114.9954 0.5 10
116.9565 0.4 7
119.0868 0.2 3
119.9679 0.2 4
122.0247 0.1 1
123.9953 0.2 3
126.9947 0.1 2
128.1078 7.1 136
129.1156 52.1 999
129.9366 0.1 1
130.9029 0.1 1
135.0805 0.1 2
136.994 0.1 1
139.9914 0.3 5
140.9746 0.9 18
142.0064 2.8 54
142.9904 7.2 137
143.9676 0.2 4
144.9512 0.2 4
146.9674 0 1
155.0009 0 1
156.0218 0.9 18
156.9514 0 1
171.963 0.1 1
172.9469 1.3 25
174.9622 0.1 2
176.9388 0 1
189.9735 8.4 161
190.9574 0.3 5
201.9608 0.1 1
203.9893 8.1 155
205.9672 0.1 1
207.9841 1.7 32
208.9127 0.1 1
209.9435 0 1
217.9797 19.4 372
218.9759 0.2 4
219.9834 0.1 1
221.9987 0.2 3
223.9616 0.1 1
225.939 0.2 3
231.9947 0.3 5
237.9414 0.4 8
253.9358 43.1 827
254.9171 0.1 1
267.9515 16.7 320
284.0984 0.1 2
284.9782 29.4 564
285.9598 0.1 2
288.0479 0.1 1
296.0648 0.1 1
296.9783 7.4 142
297.9647 0 1
301.0777 0.1 1
310.9905 0.1 2
319.0881 0 1
342.0181 0 1
383.0497 0.2 4
//