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MassBank Record: EQ314054

Nystatin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-

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

ACCESSION: EQ314054
RECORD_TITLE: Nystatin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-006t-0900000000-b9492cadedce569bb5e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0403 C6H7O3- 1 127.0401 1.91
  129.071 C10H9- 1 129.071 -0.03
  130.0424 C9H6O- 1 130.0424 -0.33
  131.0502 C9H7O- 1 131.0502 -0.29
  132.0582 C9H8O- 1 132.0581 1.26
  133.066 C9H9O- 1 133.0659 1.21
  133.1022 C10H13- 1 133.1023 -0.71
  134.0374 C8H6O2- 1 134.0373 0.39
  135.0454 C8H7O2- 1 135.0452 1.61
  135.0816 C9H11O- 1 135.0815 0.45
  137.0608 C8H9O2- 1 137.0608 -0.39
  138.056 C7H8NO2- 1 138.0561 -0.09
  139.0402 C7H7O3- 1 139.0401 1.31
  139.0764 C8H11O2- 1 139.0765 -0.02
  141.0556 C7H9O3- 1 141.0557 -0.55
  141.0712 C11H9- 1 141.071 1.74
  143.0502 C10H7O- 1 143.0502 -0.13
  143.0866 C11H11- 1 143.0866 0.11
  145.0658 C10H9O- 1 145.0659 -0.4
  145.1023 C11H13- 1 145.1023 0.32
  146.0613 C9H8NO- 1 146.0611 0.77
  146.0738 C10H10O- 1 146.0737 0.39
  147.0452 C9H7O2- 1 147.0452 0.32
  147.0815 C10H11O- 1 147.0815 -0.47
  148.0531 C9H8O2- 1 148.053 0.89
  149.0607 C9H9O2- 1 149.0608 -0.89
  150.0687 C9H10O2- 1 150.0686 0.75
  151.0766 C9H11O2- 1 151.0765 0.77
  153.092 C9H13O2- 1 153.0921 -0.41
  155.0868 C12H11- 1 155.0866 0.94
  157.0659 C11H9O- 1 157.0659 0.01
  158.0735 C11H10O- 1 158.0737 -1.22
  159.0451 C10H7O2- 1 159.0452 -0.59
  159.0818 C11H11O- 1 159.0815 1.71
  159.118 C12H15- 1 159.1179 0.73
  160.0532 C10H8O2- 1 160.053 1.39
  161.0609 C10H9O2- 1 161.0608 0.73
  161.0971 C11H13O- 1 161.0972 -0.61
  162.0926 C10H12NO- 1 162.0924 1.31
  163.0764 C10H11O2- 1 163.0765 -0.26
  165.0558 C9H9O3- 1 165.0557 0.26
  165.0919 C10H13O2- 1 165.0921 -1.29
  167.071 C9H11O3- 1 167.0714 -2.44
  169.0659 C12H9O- 1 169.0659 -0.05
  169.1021 C13H13- 1 169.1023 -0.91
  171.0814 C12H11O- 1 171.0815 -0.52
  171.1179 C13H15- 1 171.1179 0.09
  173.0607 C11H9O2- 1 173.0608 -0.65
  173.0969 C12H13O- 1 173.0972 -1.44
  175.0765 C11H11O2- 1 175.0765 0.04
  181.0658 C13H9O- 1 181.0659 -0.49
  181.1024 C14H13- 1 181.1023 0.7
  183.0814 C13H11O- 1 183.0815 -0.54
  184.0897 C13H12O- 1 184.0894 2.04
  185.0967 C13H13O- 1 185.0972 -2.69
  185.1334 C14H17- 1 185.1336 -0.72
  186.1045 C13H14O- 1 186.105 -2.49
  187.0761 C12H11O2- 1 187.0765 -1.89
  187.1129 C13H15O- 1 187.1128 0.33
  189.0922 C12H13O2- 1 189.0921 0.25
  191.0716 C11H11O3- 1 191.0714 1.01
  195.0812 C14H11O- 1 195.0815 -1.89
  195.1175 C15H15- 1 195.1179 -2.22
  197.0972 C14H13O- 1 197.0972 -0.09
  197.1336 C15H17- 1 197.1336 0.28
  198.1051 C14H14O- 1 198.105 0.64
  199.0767 C13H11O2- 1 199.0765 1.14
  199.1128 C14H15O- 1 199.1128 -0.09
  209.0813 C11H13O4- 1 209.0819 -3.07
  211.0765 C14H11O2- 1 211.0765 0.41
  213.0918 C14H13O2- 1 213.0921 -1.19
  213.1287 C15H17O- 1 213.1285 0.8
  227.0924 C11H15O5- 1 227.0925 -0.47
  239.1077 C16H15O2- 1 239.1078 -0.22
  239.1441 C17H19O- 1 239.1441 -0.16
  257.1909 C18H25O- 1 257.1911 -0.93
  265.1961 C20H25- 1 265.1962 -0.32
  267.175 C19H23O- 1 267.1754 -1.83
  285.187 C19H25O2- 1 285.186 3.6
  293.1905 C21H25O- 1 293.1911 -1.87
  307.2054 C22H27O- 1 307.2067 -4.26
  333.2221 C24H29O- 1 333.2224 -0.87
  377.2482 C26H33O2- 1 377.2486 -0.94
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  127.0403 11365.8 40
  129.071 64184.7 230
  130.0424 33970.2 122
  131.0502 235872.3 848
  132.0582 19178 69
  133.066 44165.1 158
  133.1022 3289.3 11
  134.0374 7118.2 25
  135.0454 31405.3 112
  135.0816 48989.7 176
  137.0608 253322.6 911
  138.056 7436.9 26
  139.0402 26717.4 96
  139.0764 42806.6 154
  141.0556 39138 140
  141.0712 5017.3 18
  143.0502 44962.8 161
  143.0866 18567.6 66
  145.0658 108460.3 390
  145.1023 27476.9 98
  146.0613 4886.5 17
  146.0738 9164.5 32
  147.0452 89930.2 323
  147.0815 96229.7 346
  148.0531 33871.5 121
  149.0607 168052.4 604
  150.0687 10479.6 37
  151.0766 7108.8 25
  153.092 8053.6 28
  155.0868 18372.6 66
  157.0659 31240.7 112
  158.0735 20219.5 72
  159.0451 4209.1 15
  159.0818 19689.9 70
  159.118 6824.9 24
  160.0532 6694.5 24
  161.0609 19165.9 68
  161.0971 18285.9 65
  162.0926 6957.1 25
  163.0764 194461.5 699
  165.0558 39458.3 141
  165.0919 67658.8 243
  167.071 6999.1 25
  169.0659 8830 31
  169.1021 7288.5 26
  171.0814 26262.4 94
  171.1179 32055.4 115
  173.0607 26139.3 94
  173.0969 277646.4 999
  175.0765 7135.2 25
  181.0658 3908 14
  181.1024 9089 32
  183.0814 20952.8 75
  184.0897 10215.9 36
  185.0967 5874.7 21
  185.1334 6622.1 23
  186.1045 4018.9 14
  187.0761 5891 21
  187.1129 3851.2 13
  189.0922 29187.9 105
  191.0716 22216.7 79
  195.0812 6831.8 24
  195.1175 8175.3 29
  197.0972 44133.8 158
  197.1336 20734.9 74
  198.1051 40666.4 146
  199.0767 4794.9 17
  199.1128 86288.7 310
  209.0813 4477 16
  211.0765 8192.7 29
  213.0918 18194.1 65
  213.1287 9118.4 32
  227.0924 3941.1 14
  239.1077 4278.7 15
  239.1441 57158.2 205
  257.1909 7595.5 27
  265.1961 10177.8 36
  267.175 18259.1 65
  285.187 4494.1 16
  293.1905 50566.6 181
  307.2054 19884.6 71
  333.2221 7637.2 27
  377.2482 18815.3 67
//

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