ACCESSION: MSBNK-Eawag-EQ314053
RECORD_TITLE: Nystatin; LC-ESI-QFT; MS2; CE: 45; 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 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$CHROMATOGRAPHY: RETENTION_TIME 11.6 min
AC$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$SPLASH: splash10-044r-6900000000-794056192a08c906da3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0396 C5H5- 1 65.0397 -0.52
67.0189 C4H3O- 1 67.0189 -0.12
67.0553 C5H7- 1 67.0553 -0.35
69.0346 C4H5O- 1 69.0346 -0.12
70.0298 C3H4NO- 1 70.0298 -0.1
71.0138 C3H3O2- 1 71.0139 -0.18
72.0091 C2H2NO2- 1 72.0091 -0.3
72.9931 C2HO3- 1 72.9931 -0.24
73.0295 C3H5O2- 1 73.0295 -0.31
74.0247 C2H4NO2- 1 74.0248 -0.97
75.0088 C2H3O3- 1 75.0088 0.57
81.0346 C5H5O- 1 81.0346 -0.23
83.0502 C5H7O- 1 83.0502 -0.1
85.0295 C4H5O2- 1 85.0295 -0.04
86.0247 C3H4NO2- 1 86.0248 -0.02
87.0088 C3H3O3- 1 87.0088 -0.09
87.0452 C4H7O2- 1 87.0452 0.08
88.0404 C3H6NO2- 1 88.0404 -0.02
91.0553 C7H7- 1 91.0553 -0.04
93.0346 C6H5O- 1 93.0346 -0.09
95.0139 C5H3O2- 1 95.0139 0.07
95.0503 C6H7O- 1 95.0502 0.23
96.0454 C5H6NO- 1 96.0455 -1.12
97.0295 C5H5O2- 1 97.0295 0.38
97.0659 C6H9O- 1 97.0659 0.02
99.0452 C5H7O2- 1 99.0452 0.07
100.0405 C4H6NO2- 1 100.0404 0.78
102.0562 C4H8NO2- 1 102.0561 1.16
105.0346 C7H5O- 1 105.0346 0.02
105.071 C8H9- 1 105.071 0.15
107.0503 C7H7O- 1 107.0502 0.11
107.0866 C8H11- 1 107.0866 0.15
109.0296 C6H5O2- 1 109.0295 0.8
109.0659 C7H9O- 1 109.0659 0.38
110.0373 C6H6O2- 1 110.0373 0.02
111.0452 C6H7O2- 1 111.0452 0.42
112.0486 CH8N2O4- 1 112.049 -3.53
113.0609 C6H9O2- 1 113.0608 0.5
115.0401 C5H7O3- 1 115.0401 0.63
117.0711 C9H9- 1 117.071 0.74
119.0503 C8H7O- 1 119.0502 0.52
119.0867 C9H11- 1 119.0866 1.06
121.0294 C7H5O2- 1 121.0295 -0.44
121.066 C8H9O- 1 121.0659 0.59
122.0612 C7H8NO- 1 122.0611 0.51
123.0452 C7H7O2- 1 123.0452 0.54
124.0485 C2H8N2O4- 1 124.049 -3.99
125.0607 C7H9O2- 1 125.0608 -0.98
127.04 C6H7O3- 1 127.0401 -0.14
129.071 C10H9- 1 129.071 0.36
130.0423 C9H6O- 1 130.0424 -0.87
131.0502 C9H7O- 1 131.0502 -0.29
131.0714 C6H11O3- 1 131.0714 0.55
132.0581 C9H8O- 1 132.0581 0.28
133.066 C9H9O- 1 133.0659 0.61
133.1023 C10H13- 1 133.1023 0.05
134.0377 C8H6O2- 1 134.0373 2.78
135.0453 C8H7O2- 1 135.0452 1.01
135.0817 C9H11O- 1 135.0815 1.12
137.0607 C8H9O2- 1 137.0608 -0.53
138.056 C7H8NO2- 1 138.0561 -0.02
139.0399 C7H7O3- 1 139.0401 -1.42
139.0765 C8H11O2- 1 139.0765 0.12
141.0557 C7H9O3- 1 141.0557 0.16
143.0501 C10H7O- 1 143.0502 -1.04
143.0865 C11H11- 1 143.0866 -1.15
145.0659 C10H9O- 1 145.0659 -0.2
145.1022 C11H13- 1 145.1023 -0.17
146.0612 C9H8NO- 1 146.0611 0.57
146.0738 C10H10O- 1 146.0737 0.46
147.0452 C9H7O2- 1 147.0452 0.25
147.0815 C10H11O- 1 147.0815 0.01
148.0531 C9H8O2- 1 148.053 0.55
149.0607 C9H9O2- 1 149.0608 -0.56
150.0687 C9H10O2- 1 150.0686 0.48
151.0766 C9H11O2- 1 151.0765 0.71
153.0922 C9H13O2- 1 153.0921 0.37
155.0865 C12H11- 1 155.0866 -0.8
155.1077 C9H15O2- 1 155.1078 -0.67
156.0581 C11H8O- 1 156.0581 0.3
157.0657 C11H9O- 1 157.0659 -1.2
157.0872 C8H13O3- 1 157.087 1.29
158.0734 C11H10O- 1 158.0737 -1.98
159.0457 C10H7O2- 1 159.0452 3.31
159.0818 C11H11O- 1 159.0815 1.45
159.118 C12H15- 1 159.1179 0.41
160.0531 C10H8O2- 1 160.053 0.89
161.0608 C10H9O2- 1 161.0608 0.04
161.0972 C11H13O- 1 161.0972 0.32
162.0924 C10H12NO- 1 162.0924 -0.05
163.0765 C10H11O2- 1 163.0765 0.16
165.0556 C9H9O3- 1 165.0557 -0.77
165.092 C10H13O2- 1 165.0921 -0.5
167.0711 C9H11O3- 1 167.0714 -1.3
169.066 C12H9O- 1 169.0659 0.66
169.1022 C13H13- 1 169.1023 -0.61
171.0817 C12H11O- 1 171.0815 0.89
171.118 C13H15- 1 171.1179 0.44
173.0607 C11H9O2- 1 173.0608 -0.65
173.097 C12H13O- 1 173.0972 -0.97
175.0762 C11H11O2- 1 175.0765 -1.39
181.0872 C10H13O3- 1 181.087 0.9
181.1024 C14H13- 1 181.1023 0.75
183.0817 C13H11O- 1 183.0815 0.88
183.1026 C10H15O3- 1 183.1027 -0.48
184.0894 C13H12O- 1 184.0894 -0.02
185.1338 C14H17- 1 185.1336 1.22
186.1056 C13H14O- 1 186.105 3.04
187.113 C13H15O- 1 187.1128 1.08
189.092 C12H13O2- 1 189.0921 -0.6
191.0712 C11H11O3- 1 191.0714 -0.62
195.1178 C15H15- 1 195.1179 -0.64
197.097 C14H13O- 1 197.0972 -0.86
197.1341 C15H17- 1 197.1336 2.57
198.1051 C14H14O- 1 198.105 0.64
199.0774 C13H11O2- 1 199.0765 4.86
199.1128 C14H15O- 1 199.1128 0.01
207.1019 C12H15O3- 1 207.1027 -3.56
209.0813 C11H13O4- 1 209.0819 -2.98
209.0978 C15H13O- 1 209.0972 2.78
211.0765 C14H11O2- 1 211.0765 0.03
213.0927 C14H13O2- 1 213.0921 2.8
213.1285 C15H17O- 1 213.1285 0.29
215.108 C14H15O2- 1 215.1078 1.19
225.1653 C17H21- 1 225.1649 2.11
227.0925 C11H15O5- 1 227.0925 -0.12
238.1368 C17H18O- 1 238.1363 2.04
239.1441 C17H19O- 1 239.1441 -0.12
239.1807 C18H23- 1 239.1805 0.61
245.1033 C11H17O6- 1 245.1031 1.05
248.1063 C14H16O4- 1 248.1054 3.68
257.1914 C18H25O- 1 257.1911 1.25
265.1962 C20H25- 1 265.1962 -0.02
267.1753 C19H23O- 1 267.1754 -0.63
285.186 C19H25O2- 1 285.186 0.06
291.1752 C21H23O- 1 291.1754 -0.82
291.2124 C22H27- 1 291.2118 2.05
293.191 C21H25O- 1 293.1911 -0.2
307.2069 C22H27O- 1 307.2067 0.49
333.2217 C24H29O- 1 333.2224 -2.22
338.212 C22H28NO2- 1 338.2126 -1.63
351.2333 C24H31O2- 1 351.233 1.01
369.244 C24H33O3- 1 369.2435 1.2
377.2495 C26H33O2- 1 377.2486 2.38
395.2604 C26H35O3- 2 395.2592 3.12
437.2711 C28H37O4- 2 437.2697 3.17
463.2867 C30H39O4- 2 463.2854 2.95
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
65.0396 208487.4 36
67.0189 238572.4 41
67.0553 158056.5 27
69.0346 2621882.7 453
70.0298 126859.5 21
71.0138 1983475.4 342
72.0091 47196.6 8
72.9931 125550.5 21
73.0295 355196.6 61
74.0247 23211.5 4
75.0088 7122.8 1
81.0346 216981.1 37
83.0502 1398004.4 241
85.0295 892335.5 154
86.0247 363051.1 62
87.0088 214147.8 37
87.0452 49901.4 8
88.0404 1710704.6 295
91.0553 49383.7 8
93.0346 856833.1 148
95.0139 34159.8 5
95.0503 403065.4 69
96.0454 8298.2 1
97.0295 262931.5 45
97.0659 35720.8 6
99.0452 121812 21
100.0405 52637.2 9
102.0562 10140.6 1
105.0346 159442.7 27
105.071 37532.9 6
107.0503 116877.2 20
107.0866 66706.6 11
109.0296 81387.2 14
109.0659 176367.7 30
110.0373 29607.7 5
111.0452 5778736.6 999
112.0486 40558 7
113.0609 68680.3 11
115.0401 1408669.9 243
117.0711 44002.2 7
119.0503 89268.3 15
119.0867 42513.8 7
121.0294 58500.3 10
121.066 201994.9 34
122.0612 29451.3 5
123.0452 2115486.1 365
124.0485 27097.1 4
125.0607 91741.3 15
127.04 41954.9 7
129.071 121392.7 20
130.0423 27945.9 4
131.0502 372602.9 64
131.0714 25982.9 4
132.0581 32257.9 5
133.066 84504 14
133.1023 32183.4 5
134.0377 8158.8 1
135.0453 49649.5 8
135.0817 84509.8 14
137.0607 604811.4 104
138.056 44668.3 7
139.0399 50141 8
139.0765 138074.4 23
141.0557 239815.1 41
143.0501 12971.9 2
143.0865 25492 4
145.0659 127072.3 21
145.1022 29558.6 5
146.0612 8477.1 1
146.0738 6236.4 1
147.0452 71979.2 12
147.0815 266804.1 46
148.0531 38423.2 6
149.0607 507855.5 87
150.0687 49805.3 8
151.0766 33705.3 5
153.0922 33711.6 5
155.0865 11747 2
155.1077 10280 1
156.0581 6258.4 1
157.0657 14405.1 2
157.0872 17071.9 2
158.0734 8802.7 1
159.0457 6690.4 1
159.0818 21764.9 3
159.118 27947.7 4
160.0531 10554.6 1
161.0608 28469.2 4
161.0972 39218.4 6
162.0924 24567.9 4
163.0765 498489.1 86
165.0556 54424.5 9
165.092 341606.8 59
167.0711 81788.2 14
169.066 13893 2
169.1022 10788.8 1
171.0817 36801.9 6
171.118 82275.6 14
173.0607 40910.3 7
173.097 579900.9 100
175.0762 14688.3 2
181.0872 36293 6
181.1024 13204.3 2
183.0817 10601.3 1
183.1026 53032.4 9
184.0894 11333.1 1
185.1338 36671.8 6
186.1056 8346.2 1
187.113 10255.2 1
189.092 78452.1 13
191.0712 83253.2 14
195.1178 9308.4 1
197.097 32174.2 5
197.1341 47225.1 8
198.1051 44385.6 7
199.0774 11552.7 1
199.1128 214396.6 37
207.1019 7717.5 1
209.0813 44537.2 7
209.0978 7700.1 1
211.0765 7945.6 1
213.0927 10168 1
213.1285 36844.1 6
215.108 14640.4 2
225.1653 22508 3
227.0925 76196.7 13
238.1368 9966.1 1
239.1441 183131.2 31
239.1807 13125.4 2
245.1033 36660.8 6
248.1063 6933.5 1
257.1914 25179.5 4
265.1962 34408.2 5
267.1753 76612.1 13
285.186 46687.6 8
291.1752 8248.9 1
291.2124 39438.1 6
293.191 142905.3 24
307.2069 38496.2 6
333.2217 56057.7 9
338.212 50881.1 8
351.2333 12075.8 2
369.244 11385.2 1
377.2495 41032.5 7
395.2604 11351.2 1
437.2711 13080.7 2
463.2867 9270.1 1
//
