ACCESSION: MSBNK-Eawag-EQ314006
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 926.5109
MS$FOCUSED_ION: PRECURSOR_M/Z 926.5108
MS$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$SPLASH: splash10-004i-0920000000-453fe44f6935b35fa144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0621 C10H8+ 1 128.0621 0.38
129.0699 C10H9+ 1 129.0699 -0.13
130.0734 C5H10N2O2+ 1 130.0737 -2.14
130.0779 C10H10+ 1 130.0777 1.6
131.0492 C9H7O+ 1 131.0491 0.68
131.0856 C10H11+ 1 131.0855 0.63
132.057 C9H8O+ 1 132.057 -0.12
132.0888 C5H12N2O2+ 1 132.0893 -4.38
133.0285 C8H5O2+ 1 133.0284 0.86
133.0649 C9H9O+ 1 133.0648 0.67
133.1012 C10H13+ 1 133.1012 -0.13
135.0442 C8H7O2+ 1 135.0441 0.85
135.0806 C9H11O+ 1 135.0804 1.03
137.0596 C8H9O2+ 1 137.0597 -0.77
139.0391 C7H7O3+ 1 139.039 1.15
139.0544 C11H7+ 1 139.0542 1.1
141.0699 C11H9+ 1 141.0699 0.31
142.0732 C6H10N2O2+ 1 142.0737 -3.3
142.078 C11H10+ 1 142.0777 1.82
143.0857 C11H11+ 1 143.0855 1.21
144.057 C10H8O+ 1 144.057 0.51
144.0889 C6H12N2O2+ 1 144.0893 -3.32
144.0937 C11H12+ 1 144.0934 2.69
145.065 C10H9O+ 1 145.0648 1.09
145.1013 C11H13+ 1 145.1012 0.71
146.0682 C5H10N2O3+ 1 146.0686 -2.49
147.0442 C9H7O2+ 1 147.0441 1.25
147.0805 C10H11O+ 1 147.0804 0.74
148.0475 C4H8N2O4+ 1 148.0479 -2.42
149.0234 C8H5O3+ 1 149.0233 0.74
149.0601 C9H9O2+ 1 149.0597 2.58
149.0964 C10H13O+ 1 149.0961 1.8
151.0391 C8H7O3+ 1 151.039 0.72
151.0756 C9H11O2+ 1 151.0754 1.48
152.0622 C12H8+ 1 152.0621 1.11
153.0701 C12H9+ 1 153.0699 1.2
154.078 C12H10+ 1 154.0777 2.07
155.0495 C11H7O+ 1 155.0491 2.06
155.0605 C10H7N2+ 1 155.0604 0.55
155.0856 C12H11+ 1 155.0855 0.73
156.0573 C11H8O+ 1 156.057 1.95
156.0941 C12H12+ 1 156.0934 4.92
157.0649 C11H9O+ 1 157.0648 0.69
157.1014 C12H13+ 1 157.1012 1.42
158.0729 C11H10O+ 1 158.0726 2.11
159.0443 C10H7O2+ 1 159.0441 1.53
159.0806 C11H11O+ 1 159.0804 1.31
159.1171 C12H15+ 1 159.1168 1.65
160.052 C10H8O2+ 1 160.0519 0.62
161.06 C10H9O2+ 1 161.0597 1.83
161.0959 C11H13O+ 1 161.0961 -0.94
163.0388 C9H7O3+ 1 163.039 -0.8
163.0542 C13H7+ 1 163.0542 -0.22
164.0623 C13H8+ 1 164.0621 1.27
165.07 C13H9+ 1 165.0699 0.93
166.0781 C13H10+ 1 166.0777 2.58
167.0857 C13H11+ 1 167.0855 1.22
168.0571 C12H8O+ 1 168.057 1.03
168.0941 C13H12+ 1 168.0934 4.15
169.0649 C12H9O+ 1 169.0648 0.64
169.1013 C13H13+ 1 169.1012 0.73
170.073 C12H10O+ 1 170.0726 2.08
170.1093 C13H14+ 1 170.109 1.81
171.0806 C12H11O+ 1 171.0804 0.81
171.1169 C13H15+ 1 171.1168 0.6
173.06 C11H9O2+ 1 173.0597 1.53
173.0964 C12H13O+ 1 173.0961 1.67
175.0391 C10H7O3+ 1 175.039 0.8
175.0753 C11H11O2+ 1 175.0754 -0.49
176.062 C14H8+ 1 176.0621 -0.24
177.0547 C10H9O3+ 1 177.0546 0.45
177.07 C14H9+ 1 177.0699 0.75
178.0778 C14H10+ 1 178.0777 0.72
179.0859 C14H11+ 1 179.0855 2.08
180.094 C14H12+ 1 180.0934 3.71
181.065 C13H9O+ 1 181.0648 0.88
181.1014 C14H13+ 1 181.1012 1.01
182.1095 C14H14+ 1 182.109 2.74
183.0807 C13H11O+ 1 183.0804 1.69
183.117 C14H15+ 1 183.1168 0.78
185.06 C12H9O2+ 1 185.0597 1.53
185.0964 C13H13O+ 1 185.0961 1.61
187.0757 C12H11O2+ 1 187.0754 1.62
189.0701 C15H9+ 1 189.0699 0.97
190.078 C15H10+ 1 190.0777 1.36
191.0857 C15H11+ 1 191.0855 0.91
192.0937 C15H12+ 1 192.0934 1.92
193.1015 C15H13+ 1 193.1012 1.67
194.0728 C14H10O+ 1 194.0726 0.74
194.109 C15H14+ 1 194.109 -0.11
195.0807 C14H11O+ 1 195.0804 1.27
195.1168 C15H15+ 1 195.1168 0.12
196.0889 C14H12O+ 1 196.0883 3.08
197.0596 C13H9O2+ 1 197.0597 -0.69
197.0962 C14H13O+ 1 197.0961 0.45
197.1326 C15H17+ 1 197.1325 0.62
199.0752 C13H11O2+ 1 199.0754 -0.73
201.0546 C12H9O3+ 1 201.0546 -0.25
201.0913 C13H13O2+ 1 201.091 1.46
202.0778 C16H10+ 1 202.0777 0.24
203.0857 C16H11+ 1 203.0855 1
204.094 C16H12+ 1 204.0934 3.27
205.065 C15H9O+ 1 205.0648 0.92
205.1016 C16H13+ 1 205.1012 1.87
206.0727 C15H10O+ 1 206.0726 0.21
206.1088 C16H14+ 1 206.109 -0.98
207.0808 C15H11O+ 1 207.0804 1.59
207.1172 C16H15+ 1 207.1168 1.9
208.0883 C15H12O+ 1 208.0883 0.02
208.1253 C16H16+ 1 208.1247 3.21
209.0595 C14H9O2+ 1 209.0597 -1.03
209.0963 C15H13O+ 1 209.0961 1.09
209.1328 C16H17+ 1 209.1325 1.64
210.0677 C14H10O2+ 1 210.0675 0.8
211.0752 C14H11O2+ 1 211.0754 -0.64
213.0545 C13H9O3+ 1 213.0546 -0.47
215.0858 C17H11+ 1 215.0855 1.36
216.094 C17H12+ 1 216.0934 2.91
217.1014 C17H13+ 1 217.1012 0.98
218.0726 C16H10O+ 1 218.0726 0.02
218.1096 C17H14+ 1 218.109 2.51
219.0806 C16H11O+ 1 219.0804 0.82
219.1171 C17H15+ 1 219.1168 1.06
220.0879 C16H12O+ 1 220.0883 -1.71
221.096 C16H13O+ 1 221.0961 -0.59
221.1331 C17H17+ 1 221.1325 2.68
223.0756 C15H11O2+ 1 223.0754 1.23
223.1115 C16H15O+ 1 223.1117 -1.26
226.0781 C18H10+ 1 226.0777 1.98
227.0701 C14H11O3+ 1 227.0703 -0.66
227.0856 C18H11+ 1 227.0855 0.32
228.0938 C18H12+ 1 228.0934 1.75
229.1014 C18H13+ 1 229.1012 1.06
230.1089 C18H14+ 1 230.109 -0.57
231.0807 C17H11O+ 1 231.0804 1.16
231.1169 C18H15+ 1 231.1168 0.4
232.0886 C17H12O+ 1 232.0883 1.44
233.0958 C17H13O+ 1 233.0961 -1.12
233.1324 C18H17+ 1 233.1325 -0.16
235.1117 C17H15O+ 1 235.1117 -0.05
235.1484 C18H19+ 1 235.1481 1.16
237.1271 C17H17O+ 1 237.1274 -1.23
239.0856 C19H11+ 1 239.0855 0.22
240.0934 C19H12+ 1 240.0934 0.24
241.1015 C19H13+ 1 241.1012 1.3
242.1096 C19H14+ 1 242.109 2.35
243.0806 C18H11O+ 1 243.0804 0.69
243.117 C19H15+ 1 243.1168 0.79
244.0889 C18H12O+ 1 244.0883 2.76
244.1253 C19H16+ 1 244.1247 2.61
245.0965 C18H13O+ 1 245.0961 1.79
245.1324 C19H17+ 1 245.1325 -0.44
246.1037 C18H14O+ 1 246.1039 -0.8
252.0937 C20H12+ 1 252.0934 1.5
253.1017 C20H13+ 1 253.1012 2.03
254.1079 C20H14+ 1 254.109 -4.45
255.1169 C20H15+ 1 255.1168 0.29
256.1241 C20H16+ 1 256.1247 -2.23
257.0965 C19H13O+ 1 257.0961 1.43
257.1326 C20H17+ 1 257.1325 0.63
259.1121 C19H15O+ 1 259.1117 1.23
265.1017 C21H13+ 1 265.1012 1.78
266.1093 C21H14+ 1 266.109 1.12
267.1178 C21H15+ 1 267.1168 3.57
268.1234 C21H16+ 1 268.1247 -4.78
269.0957 C20H13O+ 1 269.0961 -1.31
269.1322 C21H17+ 1 269.1325 -1.18
271.1109 C20H15O+ 1 271.1117 -3.25
271.1485 C21H19+ 1 271.1481 1.19
278.1085 C7H20NO10+ 2 278.1082 1.32
279.1166 C22H15+ 1 279.1168 -0.92
281.1325 C22H17+ 1 281.1325 0.08
283.1104 C21H15O+ 1 283.1117 -4.84
283.1477 C22H19+ 1 283.1481 -1.37
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
128.0621 4810371 999
129.0656 195492.1449 40
129.0699 2945878.1 611
130.0734 115190.1 23
130.0779 292332.8 60
131.0492 687764.1 142
131.0856 877546.4 182
132.057 121308.1 25
132.0888 24264.1 5
133.0285 78759.3 16
133.0649 512948.6 106
133.1012 124879 25
135.0442 189934.8 39
135.0806 86339 17
137.0596 37458.7 7
139.0391 80114 16
139.0544 73951.5 15
141.0699 2546814.6 528
142.0732 76579.6 15
142.078 655898.6 136
143.0857 768542.9 159
144.057 206662.1 42
144.0889 14358.4 2
144.0937 71150.9 14
145.065 1150586.5 238
145.1013 205291.8 42
146.0682 39037.7 8
147.0442 536773.3 111
147.0805 252369.2 52
148.0475 16363.5 3
149.0234 16328.1 3
149.0601 113648.5 23
149.0964 14872.6 3
151.0391 309110.3 64
151.0756 22921.2 4
152.0622 1609781.1 334
153.0701 2140056 444
154.078 885350.1 183
155.0495 101433.6 21
155.0605 585364.1 121
155.0856 1172180.3 243
156.0573 22172.4 4
156.0941 128455.1 26
157.0649 440784.1 91
157.1014 240417.5 49
158.0729 38511.5 7
159.0443 71285.1 14
159.0806 104777.6 21
159.1171 19537.9 4
160.052 37859.7 7
161.06 97023.7 20
161.0959 18053.5 3
163.0388 23348.7 4
163.0542 28325.4 5
164.0623 78990 16
165.07 3261042.5 677
166.0781 921413 191
167.0857 1056553.5 219
168.0571 127034.6 26
168.0941 199998.8 41
169.0649 433275.5 89
169.1013 365845 75
170.073 25916.3 5
170.1093 20179.2 4
171.0806 200255.7 41
171.1169 21543.2 4
173.06 101886.8 21
173.0964 31939.3 6
175.0391 126361.4 26
175.0753 61847.6 12
176.062 77996.8 16
177.0547 24930.5 5
177.07 160868.5 33
178.0778 2035050.5 422
179.0859 1141099.3 236
180.094 225371.2 46
181.065 361491.7 75
181.1014 425298.8 88
182.1095 34464 7
183.0807 166923.4 34
183.117 92324.8 19
185.06 93084.3 19
185.0964 28171.7 5
187.0757 20215.3 4
189.0701 629484.3 130
190.078 477644.3 99
191.0857 1013922.2 210
192.0937 426754 88
193.1015 468929.2 97
194.0728 123058.5 25
194.109 64128.9 13
195.0807 247901.5 51
195.1168 150833.6 31
196.0889 25160.4 5
197.0596 62386.1 12
197.0962 78636 16
197.1326 20365.4 4
199.0752 31924.1 6
201.0546 16922.7 3
201.0913 15989.1 3
202.0778 1007018.4 209
203.0857 1018252.4 211
204.094 336351.5 69
205.065 88113.7 18
205.1016 371597.2 77
206.0727 80434.8 16
206.1088 85804.5 17
207.0808 163287.9 33
207.1172 132481 27
208.0883 28811.9 5
208.1253 18065.9 3
209.0595 19010 3
209.0963 36724.2 7
209.1328 23003.9 4
210.0677 13385.4 2
211.0752 26456.3 5
213.0545 18418.6 3
215.0858 813146.7 168
216.094 335463.5 69
217.1014 426920.7 88
218.0726 78863.1 16
218.1096 109112.8 22
219.0806 196396.7 40
219.1171 122012.9 25
220.0879 20410.6 4
221.096 101658.5 21
221.1331 18630.1 3
223.0756 26310.6 5
223.1115 18770.4 3
226.0781 147710.3 30
227.0701 16449.2 3
227.0856 169371.6 35
228.0938 359786.8 74
229.1014 348890.2 72
230.1089 96766.8 20
231.0807 87686.6 18
231.1169 173918.9 36
232.0886 65010.9 13
233.0958 38396.4 7
233.1324 33510 6
235.1117 21139.3 4
235.1484 19325.5 4
237.1271 15884.1 3
239.0856 264350.2 54
240.0934 153823.3 31
241.1015 259974.9 53
242.1096 108856.2 22
243.0806 24267.8 5
243.117 92812.2 19
244.0889 23766.4 4
244.1253 25085.5 5
245.0965 81376.4 16
245.1324 39730.7 8
246.1037 20089 4
252.0937 187754.7 38
253.1017 224038.7 46
254.1079 28204.6 5
255.1169 129197.4 26
256.1241 23127.2 4
257.0965 61515.4 12
257.1326 49603 10
259.1121 19186.2 3
265.1017 133758.8 27
266.1093 72066.2 14
267.1178 114890.4 23
268.1234 25924.4 5
269.0957 23902.3 4
269.1322 35736.1 7
271.1109 19008.2 3
271.1485 15725.8 3
278.1085 23764.1 4
279.1166 69321.6 14
281.1325 26807.5 5
283.1104 18481.5 3
283.1477 16104 3
//
