ACCESSION: MSBNK-Eawag-EQ368252
RECORD_TITLE: Nigericin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3682
CH$NAME: Nigericin
CH$NAME: 2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahydro-2h-pyran-2-yl}propanoic acid
CH$NAME: 2-[6-[[2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C40H68O11
CH$EXACT_MASS: 724.47616
CH$SMILES: CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)OC
CH$IUPAC: InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)
CH$LINK: CAS
28380-24-7
CH$LINK: PUBCHEM
CID:4490
CH$LINK: INCHIKEY
DANUORFCFTYTSZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4335
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 115.9207
MS$FOCUSED_ION: PRECURSOR_M/Z 723.4689
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 1.9.6
PK$SPLASH: splash10-00di-0100000900-97c54126c855efced077
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.02
73.0296 C3H5O2- 1 73.0295 0.92
85.0294 C4H5O2- 1 85.0295 -0.86
87.0451 C4H7O2- 1 87.0452 -0.72
99.0451 C5H7O2- 1 99.0452 -0.64
101.0607 C5H9O2- 1 101.0608 -0.72
111.0814 C7H11O- 1 111.0815 -0.98
113.0609 C6H9O2- 1 113.0608 1.03
123.0816 C8H11O- 1 123.0815 0.26
125.0971 C8H13O- 1 125.0972 -0.47
139.0763 C8H11O2- 1 139.0765 -0.96
141.0922 C8H13O2- 1 141.0921 0.33
151.1129 C10H15O- 1 151.1128 0.07
153.0921 C9H13O2- 1 153.0921 0.17
165.0918 C10H13O2- 1 165.0921 -1.72
171.1027 C9H15O3- 1 171.1027 -0.1
177.1284 C12H17O- 1 177.1285 -0.33
189.1648 C14H21- 1 189.1649 -0.5
191.1442 C13H19O- 1 191.1441 0.11
195.1391 C12H19O2- 1 195.1391 0.03
197.1547 C12H21O2- 1 197.1547 0.03
201.1133 C10H17O4- 1 201.1132 0.34
213.1499 C12H21O3- 1 213.1496 1.23
279.1964 C17H27O3- 1 279.1966 -0.57
297.2069 C17H29O4- 1 297.2071 -0.78
377.2688 C23H37O4- 1 377.2697 -2.47
439.2702 C24H39O7- 1 439.2701 0.12
723.4688 C40H67O11- 1 723.4689 -0.12
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.0345 9992.1 5
73.0296 8387 4
85.0294 5335 2
87.0451 136107 72
99.0451 16493.6 8
101.0607 127208.2 68
111.0814 9280.3 4
113.0609 10328.3 5
123.0816 3396.7 1
125.0971 3374.8 1
139.0763 6331.7 3
141.0922 11242.7 6
151.1129 6712.7 3
153.0921 29694.1 15
165.0918 4292.2 2
171.1027 5296.3 2
177.1284 3656.3 1
189.1648 6693 3
191.1442 7030.6 3
195.1391 5723.4 3
197.1547 4609.8 2
201.1133 8067.8 4
213.1499 9612.1 5
279.1964 3889.9 2
297.2069 4638 2
377.2688 3412.9 1
439.2702 31980.7 17
723.4688 1866173.2 999
//
