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MassBank Record: MSBNK-Eawag-EQ368253

Nigericin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ368253
RECORD_TITLE: Nigericin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0udr-7900000000-0e7dbcfc1192e70296c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.33
  57.0346 C3H5O- 1 57.0346 -0.5
  58.006 C2H2O2- 1 58.006 -0.48
  59.0138 C2H3O2- 1 59.0139 -0.05
  59.0502 C3H7O- 1 59.0502 0.2
  69.0347 C4H5O- 1 69.0346 1.04
  71.0139 C3H3O2- 1 71.0139 1.23
  71.0503 C4H7O- 1 71.0502 0.87
  72.0217 C3H4O2- 1 72.0217 0.86
  73.0296 C3H5O2- 1 73.0295 1.19
  81.0346 C5H5O- 1 81.0346 -0.35
  83.0502 C5H7O- 1 83.0502 -0.34
  84.0217 C4H4O2- 1 84.0217 0.14
  85.0295 C4H5O2- 1 85.0295 -0.04
  85.0659 C5H9O- 1 85.0659 -0.1
  86.0374 C4H6O2- 1 86.0373 0.6
  87.0451 C4H7O2- 1 87.0452 -0.49
  93.0344 C6H5O- 1 93.0346 -1.7
  93.071 C7H9- 1 93.071 -0.04
  95.0502 C6H7O- 1 95.0502 -0.93
  97.0294 C5H5O2- 1 97.0295 -0.86
  97.0658 C6H9O- 1 97.0659 -0.6
  98.0374 C5H6O2- 1 98.0373 0.22
  99.0451 C5H7O2- 1 99.0452 -0.13
  99.0816 C6H11O- 1 99.0815 0.62
  101.0608 C5H9O2- 1 101.0608 -0.23
  107.0502 C7H7O- 1 107.0502 -0.73
  107.0866 C8H11- 1 107.0866 -0.04
  109.0658 C7H9O- 1 109.0659 -0.35
  111.0452 C6H7O2- 1 111.0452 0.24
  111.0815 C7H11O- 1 111.0815 0.01
  113.0609 C6H9O2- 1 113.0608 0.41
  113.0972 C7H13O- 1 113.0972 0.19
  115.0765 C6H11O2- 1 115.0765 0.75
  121.0658 C8H9O- 1 121.0659 -0.48
  123.0453 C7H7O2- 1 123.0452 1.52
  123.0816 C8H11O- 1 123.0815 0.42
  125.0609 C7H9O2- 1 125.0608 0.69
  125.0972 C8H13O- 1 125.0972 -0.07
  127.0764 C7H11O2- 1 127.0765 -0.34
  129.0558 C6H9O3- 1 129.0557 1.02
  129.0922 C7H13O2- 1 129.0921 0.59
  133.066 C9H9O- 1 133.0659 0.69
  133.1025 C10H13- 1 133.1023 1.47
  135.0816 C9H11O- 1 135.0815 0.53
  136.0528 C8H8O2- 1 136.053 -1.01
  137.0608 C8H9O2- 1 137.0608 0.34
  137.0972 C9H13O- 1 137.0972 -0.06
  139.0765 C8H11O2- 1 139.0765 0.26
  139.1128 C9H15O- 1 139.1128 -0.28
  141.0922 C8H13O2- 1 141.0921 0.33
  143.1077 C8H15O2- 1 143.1078 -0.09
  147.0816 C10H11O- 1 147.0815 0.49
  149.0972 C10H13O- 1 149.0972 -0.12
  151.0765 C9H11O2- 1 151.0765 0.38
  151.1129 C10H15O- 1 151.1128 0.14
  153.0922 C9H13O2- 1 153.0921 0.31
  155.1079 C9H15O2- 1 155.1078 0.75
  157.0868 C8H13O3- 1 157.087 -1.32
  159.1028 C8H15O3- 1 159.1027 0.77
  159.1177 C12H15- 1 159.1179 -1.53
  161.0973 C11H13O- 1 161.0972 0.57
  161.1336 C12H17- 1 161.1336 0.22
  163.1129 C11H15O- 1 163.1128 0.31
  164.0842 C10H12O2- 1 164.0843 -0.42
  165.0921 C10H13O2- 1 165.0921 0.04
  165.1284 C11H17O- 1 165.1285 -0.48
  167.1075 C10H15O2- 1 167.1078 -1.28
  171.1023 C9H15O3- 1 171.1027 -2.09
  173.1186 C9H17O3- 1 173.1183 1.8
  175.1126 C12H15O- 1 175.1128 -1.31
  177.1285 C12H17O- 1 177.1285 0.23
  179.1079 C11H15O2- 1 179.1078 0.71
  179.144 C12H19O- 1 179.1441 -0.61
  183.1029 C10H15O3- 1 183.1027 1.27
  183.1392 C11H19O2- 1 183.1391 0.8
  188.1054 C9H16O4- 1 188.1054 -0.04
  189.1285 C13H17O- 1 189.1285 0.11
  189.1649 C14H21- 1 189.1649 0.14
  191.1441 C13H19O- 1 191.1441 0.06
  193.1238 C12H17O2- 1 193.1234 1.79
  195.1389 C12H19O2- 1 195.1391 -0.53
  197.1546 C12H21O2- 1 197.1547 -0.58
  201.1131 C10H17O4- 1 201.1132 -0.41
  213.15 C12H21O3- 1 213.1496 1.65
  217.1596 C15H21O- 1 217.1598 -0.73
  219.1755 C15H23O- 1 219.1754 0.05
  267.1604 C15H23O4- 1 267.1602 0.7
  267.1964 C16H27O3- 1 267.1966 -0.48
  279.1971 C17H27O3- 1 279.1966 1.94
  297.2072 C17H29O4- 1 297.2071 0.12
  339.2181 C19H31O5- 1 339.2177 1.16
  359.2596 C23H35O3- 1 359.2592 1.09
  377.2705 C23H37O4- 1 377.2697 2.14
  395.28 C23H39O5- 1 395.2803 -0.8
  439.2701 C24H39O7- 1 439.2701 -0.08
  723.4686 C40H67O11- 1 723.4689 -0.45
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  55.0189 5859 7
  57.0346 150561.9 180
  58.006 28197.2 33
  59.0138 14643.5 17
  59.0502 1579.4 1
  69.0347 11381.9 13
  71.0139 21649.8 25
  71.0503 34294.9 41
  72.0217 2013.4 2
  73.0296 73168.9 87
  81.0346 14709.8 17
  83.0502 16020 19
  84.0217 1890.9 2
  85.0295 57582.9 68
  85.0659 17602.4 21
  86.0374 3520.4 4
  87.0451 834612.2 999
  93.0344 857.2 1
  93.071 1615.2 1
  95.0502 10617.1 12
  97.0294 1055.1 1
  97.0658 20653 24
  98.0374 3427.8 4
  99.0451 113465.2 135
  99.0816 10038.4 12
  101.0608 725366.1 868
  107.0502 7424.5 8
  107.0866 1508.1 1
  109.0658 22271.1 26
  111.0452 11004 13
  111.0815 93890.5 112
  113.0609 33137.4 39
  113.0972 10002.7 11
  115.0765 6649.6 7
  121.0658 11614.9 13
  123.0453 3152.4 3
  123.0816 30438.2 36
  125.0609 7303.6 8
  125.0972 23238.9 27
  127.0764 33912.6 40
  129.0558 2756.5 3
  129.0922 10663.2 12
  133.066 1100.3 1
  133.1025 1958.9 2
  135.0816 22632 27
  136.0528 969.9 1
  137.0608 4151.6 4
  137.0972 16270.6 19
  139.0765 32693.8 39
  139.1128 6935.3 8
  141.0922 68443.5 81
  143.1077 7359.2 8
  147.0816 4783.9 5
  149.0972 12666.3 15
  151.0765 14420.4 17
  151.1129 74936.2 89
  153.0922 111263.2 133
  155.1079 5422.7 6
  157.0868 6537.3 7
  159.1028 5093.7 6
  159.1177 2722.5 3
  161.0973 3555.2 4
  161.1336 3867.8 4
  163.1129 8423.1 10
  164.0842 1208.9 1
  165.0921 21394.9 25
  165.1284 11098 13
  167.1075 6415.8 7
  171.1023 6376.2 7
  173.1186 6329.2 7
  175.1126 7901 9
  177.1285 32972.9 39
  179.1079 3280.5 3
  179.144 8920.8 10
  183.1029 1217.1 1
  183.1392 4072.8 4
  188.1054 11520.3 13
  189.1285 3349.3 4
  189.1649 9715 11
  191.1441 25183.6 30
  193.1238 5546.9 6
  195.1389 11542.2 13
  197.1546 12583 15
  201.1131 3745.7 4
  213.15 12494.3 14
  217.1596 7059 8
  219.1755 7364.1 8
  267.1604 3675.7 4
  267.1964 847.4 1
  279.1971 3472.2 4
  297.2072 1993.2 2
  339.2181 5219.2 6
  359.2596 1047 1
  377.2705 1095 1
  395.28 899.3 1
  439.2701 25145.1 30
  723.4686 28951.2 34
//

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