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MassBank Record: EQ314051

Nystatin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-

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

ACCESSION: EQ314051
RECORD_TITLE: Nystatin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3140

CH$NAME: Nystatin
CH$NAME: (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-Amino-3,6-dideoxy-?-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabic yclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C47H75NO17
CH$EXACT_MASS: 925.50350
CH$SMILES: CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
CH$IUPAC: InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1
CH$LINK: PUBCHEM CID:11286230
CH$LINK: INCHIKEY VQOXZBDYSJBXMA-NQTDYLQESA-N
CH$LINK: CHEMSPIDER 23078586
CH$LINK: COMPTOX DTXSID80872323

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 11.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 924.4966
MS$FOCUSED_ION: PRECURSOR_M/Z 924.4962
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-01ta-1392001010-a95b3a1eca6df7e7af43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0554 C5H7- 1 67.0553 0.99
  69.0345 C4H5O- 1 69.0346 -1.71
  71.0138 C3H3O2- 1 71.0139 -0.18
  73.0295 C3H5O2- 1 73.0295 -0.31
  83.0501 C5H7O- 1 83.0502 -1.31
  85.0295 C4H5O2- 1 85.0295 -0.39
  86.0248 C3H4NO2- 1 86.0248 0.09
  87.0087 C3H3O3- 1 87.0088 -0.32
  88.0404 C3H6NO2- 1 88.0404 -0.36
  93.0345 C6H5O- 1 93.0346 -1.16
  100.0403 C4H6NO2- 1 100.0404 -1.12
  111.0451 C6H7O2- 1 111.0452 -0.3
  115.0401 C5H7O3- 1 115.0401 0.37
  118.0511 C4H8NO3- 1 118.051 0.88
  123.0452 C7H7O2- 1 123.0452 0.71
  129.0711 C10H9- 1 129.071 0.98
  131.0499 C9H7O- 1 131.0502 -2.74
  135.0816 C9H11O- 1 135.0815 0.6
  137.0609 C8H9O2- 1 137.0608 0.78
  139.0764 C8H11O2- 1 139.0765 -0.67
  141.0558 C7H9O3- 1 141.0557 0.44
  144.0664 C6H10NO3- 1 144.0666 -1.5
  145.0507 C6H9O4- 1 145.0506 0.67
  147.0814 C10H11O- 1 147.0815 -1.08
  149.0607 C9H9O2- 1 149.0608 -0.76
  150.0685 C9H10O2- 1 150.0686 -0.59
  155.0712 C8H11O3- 1 155.0714 -0.95
  159.0661 C7H11O4- 1 159.0663 -0.96
  162.0772 C6H12NO4- 1 162.0772 -0.07
  163.0761 C10H11O2- 1 163.0765 -2.1
  165.092 C10H13O2- 1 165.0921 -0.56
  167.0712 C9H11O3- 1 167.0714 -1
  181.087 C10H13O3- 1 181.087 -0.32
  183.1026 C10H15O3- 1 183.1027 -0.59
  185.0816 C9H13O4- 1 185.0819 -1.74
  189.0918 C12H13O2- 1 189.0921 -1.6
  191.0716 C11H11O3- 1 191.0714 1.01
  199.0977 C10H15O4- 1 199.0976 0.54
  203.0927 C9H15O5- 1 203.0925 1.2
  205.1235 C13H17O2- 1 205.1234 0.42
  207.1026 C12H15O3- 1 207.1027 -0.18
  209.0815 C11H13O4- 1 209.0819 -1.92
  223.1337 C13H19O3- 1 223.134 -1.38
  225.1133 C12H17O4- 1 225.1132 0.17
  227.0924 C11H15O5- 1 227.0925 -0.52
  228.096 C6H16N2O7- 1 228.0963 -1.14
  233.1185 C14H17O3- 1 233.1183 0.95
  245.1029 C11H17O6- 1 245.1031 -0.58
  249.1126 C14H17O4- 1 249.1132 -2.42
  249.149 C15H21O3- 1 249.1496 -2.6
  257.1911 C18H25O- 1 257.1911 0.04
  263.1135 C11H19O7- 1 263.1136 -0.33
  267.1236 C14H19O5- 1 267.1238 -0.59
  267.1753 C19H23O- 1 267.1754 -0.67
  275.1292 C16H19O4- 1 275.1289 1.12
  279.2117 C21H27- 1 279.2118 -0.34
  285.1342 C14H21O6- 1 285.1344 -0.5
  293.1393 C16H21O5- 1 293.1394 -0.47
  293.1909 C21H25O- 1 293.1911 -0.71
  311.1498 C16H23O6- 1 311.15 -0.62
  329.1604 C16H25O7- 1 329.1606 -0.66
  333.2221 C24H29O- 1 333.2224 -0.99
  338.2124 C22H28NO2- 1 338.2126 -0.36
  351.2334 C24H31O2- 1 351.233 1.21
  369.2431 C24H33O3- 1 369.2435 -1.03
  387.2536 C24H35O4- 1 387.2541 -1.12
  395.2583 C26H35O3- 1 395.2592 -2.17
  404.2593 C27H34NO2- 1 404.2595 -0.53
  409.2754 C27H37O3- 1 409.2748 1.42
  422.2686 C27H36NO3- 2 422.2701 -3.4
  435.2901 C29H39O3- 1 435.2905 -0.82
  437.2698 C28H37O4- 1 437.2697 0.22
  440.2801 C27H38NO4- 2 440.2806 -1.23
  453.3006 C29H41O4- 1 453.301 -1.02
  455.2799 C28H39O5- 1 455.2803 -0.83
  458.2915 C27H40NO5- 1 458.2912 0.6
  463.2855 C30H39O4- 1 463.2854 0.17
  477.3 C31H41O4- 1 477.301 -2.25
  489.3004 C32H41O4- 1 489.301 -1.31
  496.3075 C30H42NO5- 1 496.3068 1.36
  503.3163 C33H43O4- 1 503.3167 -0.68
  506.3283 C32H44NO4- 1 506.3276 1.36
  514.3168 C30H44NO6- 2 514.3174 -1.11
  515.3183 C37H41NO- 2 515.3194 -2.06
  521.3272 C33H45O5- 1 521.3272 -0.13
  529.3307 C35H45O4- 1 529.3323 -3.16
  547.3407 C35H47O5- 1 547.3429 -3.96
  557.3295 C36H45O5- 2 557.3272 4.06
  561.322 C35H45O6- 2 561.3222 -0.2
  575.3388 C36H47O6- 2 575.3378 1.65
  592.3509 C32H50NO9- 1 592.3491 3
  601.3528 C38H49O6- 1 601.3535 -1.02
  619.3629 C38H51O7- 1 619.364 -1.77
  627.3673 C40H51O6- 1 627.3691 -2.86
  645.379 C40H53O7- 1 645.3797 -1.03
  663.3896 C40H55O8- 2 663.3902 -0.95
  790.4532 C46H64NO10- 2 790.4536 -0.48
  826.4739 C46H68NO12- 2 826.4747 -0.96
  838.4608 C43H68NO15- 1 838.4594 1.57
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  67.0554 13593.6 2
  69.0345 126955 20
  71.0138 67775.2 10
  73.0295 40529.3 6
  83.0501 85325.6 13
  85.0295 223429.2 35
  86.0248 122142.2 19
  87.0087 47984.4 7
  88.0404 855022.8 135
  93.0345 70891.6 11
  100.0403 35865.5 5
  111.0451 677265.1 107
  115.0401 582213.5 92
  118.0511 45930.1 7
  123.0452 334002.3 52
  129.0711 7884.8 1
  131.0499 7675.2 1
  135.0816 7479.5 1
  137.0609 69269.6 10
  139.0764 48219.7 7
  141.0558 223091.6 35
  144.0664 59372.7 9
  145.0507 14445.5 2
  147.0814 59624.6 9
  149.0607 217117.5 34
  150.0685 27820.8 4
  155.0712 12988.5 2
  159.0661 29573.3 4
  162.0772 1813042.8 287
  163.0761 120676.3 19
  165.092 207426 32
  167.0712 490109.6 77
  181.087 116548.2 18
  183.1026 175831.5 27
  185.0816 46747.9 7
  189.0918 15708.7 2
  191.0716 34743.9 5
  199.0977 62843.6 9
  203.0927 79109.3 12
  205.1235 7213 1
  207.1026 123025 19
  209.0815 88978.6 14
  223.1337 26782.7 4
  225.1133 106660.5 16
  227.0924 5672322 898
  228.096 81431.5 12
  233.1185 50772 8
  245.1029 6304503 999
  249.1126 33725.9 5
  249.149 48460 7
  257.1911 11625 1
  263.1135 36815 5
  267.1236 233626.2 37
  267.1753 135993.4 21
  275.1292 41479.8 6
  279.2117 8934.7 1
  285.1342 311431.8 49
  293.1393 446223.3 70
  293.1909 51047.6 8
  303.1446 464083.7282 73
  311.1498 1301254.9 206
  329.1604 1239383.9 196
  333.2221 148999.6 23
  338.2124 103062 16
  351.2334 59936.6 9
  369.2431 430717.1 68
  387.2536 235548.7 37
  395.2583 101106.9 16
  404.2593 31931.9 5
  409.2754 11579.2 1
  422.2686 16827.3 2
  435.2901 442235.8 70
  437.2698 68004 10
  440.2801 281388.3 44
  453.3006 309057.2 48
  455.2799 10964.3 1
  458.2915 11499.7 1
  463.2855 105510.5 16
  477.3 26862.2 4
  489.3004 29796.9 4
  496.3075 46014.3 7
  503.3163 74098.8 11
  506.3283 32803.6 5
  514.3168 352274.9 55
  515.3183 38693.1 6
  521.3272 37974.6 6
  529.3307 69715.7 11
  532.3273 474988.2633 75
  547.3407 13005.7 2
  557.3295 26751.3 4
  561.322 38461 6
  575.3388 42915.3 6
  592.3509 13367 2
  601.3528 30176 4
  616.3853 265636.2475 42
  619.3629 34432.2 5
  627.3673 138975.5 22
  645.379 799790.1 126
  663.3896 774277 122
  681.4004 212105.8239 33
  790.4532 63119.9 10
  808.4629 251539.5775 39
  826.4739 927971.3 147
  838.4608 30520.8 4
  844.4842 529412.6082 83
  906.484 259236.9043 41
//

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