ACCESSION: MSBNK-Eawag-EQ368257
RECORD_TITLE: Nigericin; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0a4i-9100000000-5c578894fc9a29cbe2a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.7
57.0346 C3H5O- 1 57.0346 -0.5
58.0061 C2H2O2- 1 58.006 0.38
59.0138 C2H3O2- 1 59.0139 -1.24
65.0396 C5H5- 1 65.0397 -1.13
67.0189 C4H3O- 1 67.0189 -0.57
69.0347 C4H5O- 1 69.0346 1.18
71.014 C3H3O2- 1 71.0139 2.21
71.0503 C4H7O- 1 71.0502 0.73
79.0554 C6H7- 1 79.0553 0.33
81.0345 C5H5O- 1 81.0346 -0.47
83.0502 C5H7O- 1 83.0502 0.02
85.0294 C4H5O2- 1 85.0295 -0.74
87.0451 C4H7O2- 1 87.0452 -0.49
93.0345 C6H5O- 1 93.0346 -1.38
95.0502 C6H7O- 1 95.0502 -0.61
97.0658 C6H9O- 1 97.0659 -0.81
107.0503 C7H7O- 1 107.0502 0.29
109.0659 C7H9O- 1 109.0659 0.11
121.0659 C8H9O- 1 121.0659 0.1
123.0454 C7H7O2- 1 123.0452 1.84
137.061 C8H9O2- 1 137.0608 1.58
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0189 16239.2 526
57.0346 30841.7 999
58.0061 5231.7 169
59.0138 976.4 31
65.0396 971.6 31
67.0189 672.3 21
69.0347 2585.5 83
71.014 1028.9 33
71.0503 3634.1 117
79.0554 1010.8 32
81.0345 648.5 21
83.0502 738.4 23
85.0294 3370.9 109
87.0451 1326.7 42
93.0345 649.3 21
95.0502 3649.3 118
97.0658 931.4 30
107.0503 2875.3 93
109.0659 3065.8 99
121.0659 4193.8 135
123.0454 722.2 23
137.061 812.8 26
//
