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MassBank Record: EQ314056

Nystatin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-

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

ACCESSION: EQ314056
RECORD_TITLE: Nystatin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-001j-0900000000-7b814c611c2ecf7c28ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0712 C10H9- 1 129.071 2.14
  130.0426 C9H6O- 1 130.0424 1.36
  131.0501 C9H7O- 1 131.0502 -1.21
  133.0661 C9H9O- 1 133.0659 1.89
  134.0374 C8H6O2- 1 134.0373 0.16
  135.0454 C8H7O2- 1 135.0452 2.12
  135.0818 C9H11O- 1 135.0815 1.64
  137.0611 C8H9O2- 1 137.0608 1.95
  139.0405 C7H7O3- 1 139.0401 3.33
  141.071 C11H9- 1 141.071 -0.17
  143.0502 C10H7O- 1 143.0502 0.01
  143.0867 C11H11- 1 143.0866 0.32
  145.0659 C10H9O- 1 145.0659 0.22
  147.0451 C9H7O2- 1 147.0452 -0.36
  147.0815 C10H11O- 1 147.0815 -0.53
  148.0532 C9H8O2- 1 148.053 1.36
  149.0612 C9H9O2- 1 149.0608 2.66
  156.0583 C11H8O- 1 156.0581 1.39
  157.0658 C11H9O- 1 157.0659 -0.69
  161.0609 C10H9O2- 1 161.0608 0.6
  169.0659 C12H9O- 1 169.0659 -0.11
  169.1024 C13H13- 1 169.1023 0.57
  173.0609 C11H9O2- 1 173.0608 0.5
  181.0661 C13H9O- 1 181.0659 1.28
  183.0816 C13H11O- 1 183.0815 0.55
  195.0818 C14H11O- 1 195.0815 1.14
  197.097 C14H13O- 1 197.0972 -1.11
  209.098 C15H13O- 1 209.0972 3.74
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  129.0712 19791.2 500
  130.0426 29306.8 741
  131.0501 39501.2 999
  133.0661 19331.2 488
  134.0374 3681.7 93
  135.0454 4369.4 110
  135.0818 3665.8 92
  137.0611 24338.6 615
  139.0405 3659.5 92
  141.071 4999.1 126
  143.0502 19661.9 497
  143.0867 4749.5 120
  145.0659 25706.2 650
  147.0451 35247.7 891
  147.0815 7454.2 188
  148.0532 3825.8 96
  149.0612 5711.9 144
  156.0583 3753.2 94
  157.0658 7506.6 189
  161.0609 4191.7 106
  169.0659 19088.7 482
  169.1024 3436.9 86
  173.0609 4031.8 101
  181.0661 4627.1 117
  183.0816 9812.6 248
  195.0818 6042.7 152
  197.097 20002.8 505
  209.098 4859.9 122
//

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