ACCESSION: MSBNK-Eawag-EQ314005
RECORD_TITLE: Nystatin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-004i-0920000000-c39d793e6768356958af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 0.1
130.0732 C5H10N2O2+ 1 130.0737 -3.37
130.0778 C10H10+ 1 130.0777 0.68
131.0492 C9H7O+ 1 131.0491 0.52
131.0855 C10H11+ 1 131.0855 0.1
132.057 C9H8O+ 1 132.057 0.41
132.0889 C5H12N2O2+ 1 132.0893 -3.1
132.0936 C10H12+ 1 132.0934 1.58
133.0285 C8H5O2+ 1 133.0284 0.78
133.0648 C9H9O+ 1 133.0648 0.37
133.1012 C10H13+ 1 133.1012 0.17
134.0681 C4H10N2O3+ 1 134.0686 -3.61
134.0727 C9H10O+ 1 134.0726 0.85
135.0441 C8H7O2+ 1 135.0441 0.25
135.0805 C9H11O+ 1 135.0804 0.66
135.1169 C10H15+ 1 135.1168 0.32
137.0598 C8H9O2+ 1 137.0597 0.69
137.0961 C9H13O+ 1 137.0961 0.06
139.039 C7H7O3+ 1 139.039 0
139.0541 C11H7+ 1 139.0542 -1.05
139.0753 C8H11O2+ 1 139.0754 -0.04
141.0699 C11H9+ 1 141.0699 0.02
142.0733 C6H10N2O2+ 1 142.0737 -2.81
142.0779 C11H10+ 1 142.0777 1.54
143.0492 C10H7O+ 1 143.0491 0.69
143.0857 C11H11+ 1 143.0855 1.07
144.0571 C10H8O+ 1 144.057 0.93
144.0888 C6H12N2O2+ 1 144.0893 -3.74
144.0936 C11H12+ 1 144.0934 1.72
145.0649 C10H9O+ 1 145.0648 0.82
145.1013 C11H13+ 1 145.1012 0.64
146.0729 C10H10O+ 1 146.0726 1.74
147.0442 C9H7O2+ 1 147.0441 1.05
147.0805 C10H11O+ 1 147.0804 0.4
147.1169 C11H15+ 1 147.1168 0.43
148.0473 C4H8N2O4+ 1 148.0479 -3.77
149.0234 C8H5O3+ 1 149.0233 0.53
149.0599 C9H9O2+ 1 149.0597 1.1
149.096 C10H13O+ 1 149.0961 -0.55
151.0391 C8H7O3+ 1 151.039 1.06
151.0755 C9H11O2+ 1 151.0754 1.22
152.0622 C12H8+ 1 152.0621 0.65
153.07 C12H9+ 1 153.0699 0.67
154.0779 C12H10+ 1 154.0777 1.35
155.0496 C11H7O+ 1 155.0491 3.15
155.0604 C10H7N2+ 1 155.0604 0.42
155.0856 C12H11+ 1 155.0855 0.6
156.0569 C11H8O+ 1 156.057 -0.17
156.0941 C12H12+ 1 156.0934 4.6
157.0649 C11H9O+ 1 157.0648 0.63
157.1013 C12H13+ 1 157.1012 0.91
158.0727 C11H10O+ 1 158.0726 0.59
158.1096 C12H14+ 1 158.109 3.47
159.044 C10H7O2+ 1 159.0441 -0.1
159.0805 C11H11O+ 1 159.0804 0.56
159.1168 C12H15+ 1 159.1168 -0.04
160.052 C10H8O2+ 1 160.0519 0.43
161.0598 C10H9O2+ 1 161.0597 0.4
161.0962 C11H13O+ 1 161.0961 0.49
161.1323 C12H17+ 1 161.1325 -1.16
163.0389 C9H7O3+ 1 163.039 -0.37
163.0539 C13H7+ 1 163.0542 -1.82
163.0753 C10H11O2+ 1 163.0754 -0.16
164.0618 C13H8+ 1 164.0621 -1.78
165.07 C13H9+ 1 165.0699 0.63
166.078 C13H10+ 1 166.0777 2.1
167.0857 C13H11+ 1 167.0855 1.04
168.0569 C12H8O+ 1 168.057 -0.39
168.087 C5H14NO5+ 1 168.0866 2.21
168.094 C13H12+ 1 168.0934 4.09
169.065 C12H9O+ 1 169.0648 1.06
169.1013 C13H13+ 1 169.1012 0.49
170.0726 C12H10O+ 1 170.0726 0.08
170.1091 C13H14+ 1 170.109 0.34
171.0439 C11H7O2+ 1 171.0441 -0.79
171.0805 C12H11O+ 1 171.0804 0.63
171.1168 C13H15+ 1 171.1168 0.13
173.0598 C11H9O2+ 1 173.0597 0.72
173.0962 C12H13O+ 1 173.0961 0.74
173.1325 C13H17+ 1 173.1325 -0.04
175.0392 C10H7O3+ 1 175.039 1.2
175.0753 C11H11O2+ 1 175.0754 -0.03
175.112 C12H15O+ 1 175.1117 1.7
176.0618 C14H8+ 1 176.0621 -1.37
177.0545 C10H9O3+ 1 177.0546 -0.68
177.0701 C14H9+ 1 177.0699 1.2
178.0778 C14H10+ 1 178.0777 0.38
179.0858 C14H11+ 1 179.0855 1.3
180.0938 C14H12+ 1 180.0934 2.54
181.0648 C13H9O+ 1 181.0648 0.05
181.1012 C14H13+ 1 181.1012 0.35
182.0733 C13H10O+ 1 182.0726 3.92
183.0807 C13H11O+ 1 183.0804 1.47
183.1172 C14H15+ 1 183.1168 2.2
184.0885 C13H12O+ 1 184.0883 1.27
184.1252 C14H16+ 1 184.1247 2.87
185.06 C12H9O2+ 1 185.0597 1.53
185.0963 C13H13O+ 1 185.0961 1.07
185.1326 C14H17+ 1 185.1325 0.5
187.0754 C12H11O2+ 1 187.0754 0.18
187.1117 C13H15O+ 1 187.1117 -0.01
187.1481 C14H19+ 1 187.1481 0.07
189.055 C11H9O3+ 1 189.0546 2.11
189.0702 C15H9+ 1 189.0699 1.45
189.0909 C12H13O2+ 1 189.091 -0.67
190.0778 C15H10+ 1 190.0777 0.57
191.0857 C15H11+ 1 191.0855 1.01
192.0937 C15H12+ 1 192.0934 1.97
193.0863 C11H13O3+ 1 193.0859 1.91
193.1014 C15H13+ 1 193.1012 1.21
194.0726 C14H10O+ 1 194.0726 0.02
194.1096 C15H14+ 1 194.109 3.34
195.0806 C14H11O+ 1 195.0804 0.97
195.117 C15H15+ 1 195.1168 0.78
196.088 C14H12O+ 1 196.0883 -1.36
196.1243 C15H16+ 1 196.1247 -1.54
197.0598 C13H9O2+ 1 197.0597 0.38
197.0963 C14H13O+ 1 197.0961 1.06
197.1322 C15H17+ 1 197.1325 -1.15
199.0752 C13H11O2+ 1 199.0754 -0.78
199.1115 C14H15O+ 1 199.1117 -0.96
199.1478 C15H19+ 1 199.1481 -1.84
201.0546 C12H9O3+ 1 201.0546 -0.15
201.0908 C13H13O2+ 1 201.091 -0.88
202.0778 C16H10+ 1 202.0777 0.24
203.0857 C16H11+ 1 203.0855 0.66
204.0939 C16H12+ 1 204.0934 2.59
205.0651 C15H9O+ 1 205.0648 1.46
205.1014 C16H13+ 1 205.1012 1.19
206.0725 C15H10O+ 1 206.0726 -0.71
206.1094 C16H14+ 1 206.109 1.93
207.0807 C15H11O+ 1 207.0804 1.1
207.1171 C16H15+ 1 207.1168 1.46
208.089 C15H12O+ 1 208.0883 3.29
208.1247 C16H16+ 1 208.1247 0.33
209.0597 C14H9O2+ 1 209.0597 -0.17
209.0965 C15H13O+ 1 209.0961 1.95
209.1323 C16H17+ 1 209.1325 -0.65
210.0679 C14H10O2+ 1 210.0675 1.61
211.0751 C14H11O2+ 1 211.0754 -1.26
211.1116 C15H15O+ 1 211.1117 -0.81
211.1479 C16H19+ 1 211.1481 -0.98
212.0837 C14H12O2+ 1 212.0832 2.59
213.0546 C13H9O3+ 1 213.0546 -0.14
213.091 C14H13O2+ 1 213.091 0.11
215.0857 C17H11+ 1 215.0855 0.71
216.0939 C17H12+ 1 216.0934 2.54
217.1014 C17H13+ 1 217.1012 0.89
218.0726 C16H10O+ 1 218.0726 0.06
218.1096 C17H14+ 1 218.109 2.79
219.0806 C16H11O+ 1 219.0804 0.91
219.1169 C17H15+ 1 219.1168 0.33
220.0879 C16H12O+ 1 220.0883 -1.8
220.1244 C17H16+ 1 220.1247 -0.92
221.0962 C16H13O+ 1 221.0961 0.58
221.1328 C17H17+ 1 221.1325 1.28
222.14 C17H18+ 1 222.1403 -1.45
223.0755 C15H11O2+ 1 223.0754 0.65
223.1116 C16H15O+ 1 223.1117 -0.54
223.1479 C17H19+ 1 223.1481 -0.84
225.0909 C15H13O2+ 1 225.091 -0.25
225.1266 C16H17O+ 1 225.1274 -3.56
226.0774 C18H10+ 1 226.0777 -1.25
227.0697 C14H11O3+ 1 227.0703 -2.56
227.0856 C18H11+ 1 227.0855 0.32
227.107 C15H15O2+ 1 227.1067 1.47
228.0934 C18H12+ 1 228.0934 0.04
229.1014 C18H13+ 1 229.1012 1.19
230.1095 C18H14+ 1 230.109 2.12
231.0803 C17H11O+ 1 231.0804 -0.74
231.117 C18H15+ 1 231.1168 0.88
232.0882 C17H12O+ 1 232.0883 -0.37
232.1251 C18H16+ 1 232.1247 2.06
233.0961 C17H13O+ 1 233.0961 0.08
233.1332 C18H17+ 1 233.1325 2.97
234.0672 C16H10O2+ 1 234.0675 -1.29
234.104 C17H14O+ 1 234.1039 0.48
235.0755 C16H11O2+ 1 235.0754 0.57
235.1116 C17H15O+ 1 235.1117 -0.77
235.148 C18H19+ 1 235.1481 -0.41
236.1563 C18H20+ 1 236.156 1.35
237.0908 C16H13O2+ 1 237.091 -0.74
237.1274 C17H17O+ 1 237.1274 0.16
239.0855 C19H11+ 1 239.0855 -0.11
240.0929 C19H12+ 1 240.0934 -1.8
241.0864 C15H13O3+ 1 241.0859 2.03
241.1014 C19H13+ 1 241.1012 0.8
242.1093 C19H14+ 1 242.109 1.11
243.0803 C18H11O+ 1 243.0804 -0.54
243.117 C19H15+ 1 243.1168 0.51
244.0882 C18H12O+ 1 244.0883 -0.11
244.1238 C19H16+ 1 244.1247 -3.33
245.0963 C18H13O+ 1 245.0961 0.77
245.1327 C19H17+ 1 245.1325 0.75
246.1038 C18H14O+ 1 246.1039 -0.35
246.1401 C19H18+ 1 246.1403 -0.98
247.0749 C17H11O2+ 1 247.0754 -1.93
247.1122 C18H15O+ 1 247.1117 1.94
247.1474 C19H19+ 1 247.1481 -2.94
249.0908 C17H13O2+ 1 249.091 -0.87
249.1265 C18H17O+ 1 249.1274 -3.66
251.1071 C17H15O2+ 1 251.1067 1.65
252.094 C20H12+ 1 252.0934 2.45
253.1015 C20H13+ 1 253.1012 1.2
254.1087 C20H14+ 1 254.109 -0.99
255.117 C20H15+ 1 255.1168 0.64
257.0956 C19H13O+ 1 257.0961 -1.83
257.1324 C20H17+ 1 257.1325 -0.3
258.1035 C19H14O+ 1 258.1039 -1.69
258.1399 C20H18+ 1 258.1403 -1.56
259.1116 C19H15O+ 1 259.1117 -0.51
259.1478 C20H19+ 1 259.1481 -1.38
261.0908 C18H13O2+ 1 261.091 -0.98
261.1268 C19H17O+ 1 261.1274 -2.38
261.1633 C20H21+ 1 261.1638 -1.98
263.1064 C18H15O2+ 1 263.1067 -1.16
265.1013 C21H13+ 1 265.1012 0.39
266.1083 C21H14+ 1 266.109 -2.45
267.1168 C21H15+ 1 267.1168 -0.1
268.1242 C21H16+ 1 268.1247 -1.54
269.0961 C20H13O+ 1 269.0961 -0.01
269.1324 C21H17+ 1 269.1325 -0.43
270.1397 C21H18+ 1 270.1403 -2.41
271.1115 C20H15O+ 1 271.1117 -0.85
271.1484 C21H19+ 1 271.1481 1.01
272.1189 C20H16O+ 1 272.1196 -2.63
273.0915 C19H13O2+ 1 273.091 1.66
275.1426 C20H19O+ 1 275.143 -1.75
279.1163 C22H15+ 1 279.1168 -1.92
280.1242 C22H16+ 1 280.1247 -1.54
281.1325 C22H17+ 1 281.1325 0.08
282.1398 C22H18+ 1 282.1403 -1.67
283.1477 C22H19+ 1 283.1481 -1.58
285.1281 C21H17O+ 1 285.1274 2.34
287.1419 C21H19O+ 1 287.143 -4.05
293.1326 C23H17+ 1 293.1325 0.56
295.1477 C23H19+ 1 295.1481 -1.55
297.1638 C23H21+ 1 297.1638 0.14
305.1329 C24H17+ 2 305.1325 1.55
PK$NUM_PEAK: 240
PK$PEAK: m/z int. rel.int.
128.0621 3563614.5 997
129.0699 3570580.7 999
130.0732 141407.8 39
130.0778 383047.5 107
131.0492 707494.4 197
131.0855 1517430.9 424
132.057 81023.4 22
132.0889 40604.2 11
132.0936 27348.5 7
133.0285 100463.6 28
133.0648 946984.1 264
133.1012 402461.4 112
134.0681 21689.5 6
134.0727 23592.9 6
135.0441 370130.9 103
135.0805 308077.2 86
135.1169 36212.2 10
137.0598 236574.5 66
137.0961 37928 10
139.039 122229.3 34
139.0541 62796.5 17
139.0753 47342.7 13
141.0699 2282393.3 638
142.0733 81682 22
142.0779 743742.8 208
143.0492 88895.1 24
143.0857 1293213.9 361
144.0571 218206.5 61
144.0888 65865.6 18
144.0936 138540.9 38
145.0649 1151607.3 322
145.1013 671587.6 187
146.0729 33244.5 9
147.0442 644767.2 180
147.0805 660773 184
147.1169 73159.8 20
148.0473 16040.7 4
149.0234 29953.7 8
149.0599 326669.3 91
149.096 76617.3 21
151.0391 512860.8 143
151.0755 142621.4 39
152.0622 960557.8 268
153.07 1674944.8 468
154.0779 910335.1 254
155.0496 122910 34
155.0604 462721.3 129
155.0856 1738635.3 486
156.0569 17891.5 5
156.0941 228649.7 63
157.0649 667233.8 186
157.1013 555868.1 155
158.0727 93505.5 26
158.1096 27269.9 7
159.044 173061.7 48
159.0805 290192.8 81
159.1168 148310.7 41
160.052 16312 4
161.0598 200629.5 56
161.0962 124959.1 34
161.1323 24355.2 6
163.0389 79060.4 22
163.0539 24653 6
163.0753 113794 31
164.0618 27765 7
165.07 2415543.8 675
166.078 938945.3 262
167.0857 1442440.1 403
168.0569 92075.7 25
168.087 22352.8 6
168.094 327661.1 91
169.065 442235.6 123
169.1013 729023 203
170.0726 96095.6 26
170.1091 69812.3 19
171.0439 25499.3 7
171.0805 471302.6 131
171.1168 251123.3 70
173.0598 240883 67
173.0962 209539.8 58
173.1325 21832.3 6
175.0392 203779.8 57
175.0753 234407.5 65
175.112 13748 3
176.0618 63372.7 17
177.0545 65664 18
177.0701 113268.6 31
178.0778 1437080.3 402
179.0858 1382780.3 386
180.0938 350870.9 98
181.0648 488671.3 136
181.1012 895674.4 250
182.0733 159650.9 44
183.0807 392607.1 109
183.1172 300234.4 84
184.0885 23182.3 6
184.1252 20520.9 5
185.06 183352.3 51
185.0963 143142.3 40
185.1326 81458.1 22
187.0754 81537.7 22
187.1117 28773.3 8
187.1481 13214.2 3
189.055 39624.2 11
189.0702 336451.6 94
189.0909 76870.7 21
190.0778 417608.1 116
191.0857 837509.6 234
192.0937 518739.7 145
193.0863 57492.5 16
193.1014 725240.4 202
194.0726 150417.4 42
194.1096 151032.4 42
195.0806 414513.8 115
195.117 346398.3 96
196.088 85210.9 23
196.1243 30365.1 8
197.0598 107422.7 30
197.0963 287657.1 80
197.1322 100949.2 28
199.0752 128778.2 36
199.1115 29759.5 8
199.1478 22288.4 6
201.0546 77938 21
201.0908 76429.8 21
202.0778 761906.7 213
203.0857 898633.4 251
204.0939 503781.2 140
205.0651 80969.8 22
205.1014 636498 178
206.0725 38614 10
206.1094 201159.2 56
207.0807 254445.9 71
207.1171 351088.1 98
208.089 116013.7 32
208.1247 27823.2 7
209.0597 31381.6 8
209.0965 186529.3 52
209.1323 102198.4 28
210.0679 63239.5 17
211.0751 68673.7 19
211.1116 75739.9 21
211.1479 20079.2 5
212.0837 17646.5 4
213.0546 18593.3 5
213.091 39265.2 10
215.0857 564459.6 157
216.0939 364716 102
217.1014 549441.3 153
218.0726 95829.3 26
218.1096 212027.5 59
219.0806 235527.3 65
219.1169 350670 98
220.0879 73189.7 20
220.1244 27085.1 7
221.0962 254267.6 71
221.1328 176489.9 49
222.14 21309.3 5
223.0755 122487.4 34
223.1116 108399.4 30
223.1479 34405.3 9
225.0909 37723.9 10
225.1266 16840 4
226.0774 97284.1 27
227.0697 13938.2 3
227.0856 170736.2 47
227.107 15193.1 4
228.0934 249833.9 69
229.1014 438967.9 122
230.1095 168821.5 47
231.0803 174578.1 48
231.117 227966.6 63
232.0882 95662.8 26
232.1251 125497 35
233.0961 162484.4 45
233.1332 165058.5 46
234.0672 15475.5 4
234.104 63793 17
235.0755 26676 7
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//
