ACCESSION: MSBNK-Eawag-EQ314052
RECORD_TITLE: Nystatin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-03xr-3920000000-c61c4a407e094fc94da6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0396 C5H5- 1 65.0397 -0.98
67.0189 C4H3O- 1 67.0189 -0.87
67.0553 C5H7- 1 67.0553 -0.65
69.0346 C4H5O- 1 69.0346 -0.27
70.0298 C3H4NO- 1 70.0298 -0.39
71.0138 C3H3O2- 1 71.0139 -0.32
72.0091 C2H2NO2- 1 72.0091 -0.72
72.9931 C2HO3- 1 72.9931 -0.38
73.0295 C3H5O2- 1 73.0295 -0.31
74.0248 C2H4NO2- 1 74.0248 0.38
81.0346 C5H5O- 1 81.0346 0.02
83.0502 C5H7O- 1 83.0502 -0.1
85.0295 C4H5O2- 1 85.0295 -0.15
86.0247 C3H4NO2- 1 86.0248 -0.14
87.0088 C3H3O3- 1 87.0088 -0.09
87.0452 C4H7O2- 1 87.0452 0.88
88.0404 C3H6NO2- 1 88.0404 -0.14
93.0346 C6H5O- 1 93.0346 -0.09
95.0139 C5H3O2- 1 95.0139 0.81
95.0503 C6H7O- 1 95.0502 0.12
96.0454 C5H6NO- 1 96.0455 -1.33
97.0295 C5H5O2- 1 97.0295 0.18
97.0658 C6H9O- 1 97.0659 -1.32
99.0451 C5H7O2- 1 99.0452 -0.54
100.0404 C4H6NO2- 1 100.0404 0.28
102.056 C4H8NO2- 1 102.0561 -0.71
105.0346 C7H5O- 1 105.0346 0.02
105.071 C8H9- 1 105.071 0.44
107.0502 C7H7O- 1 107.0502 -0.45
107.0867 C8H11- 1 107.0866 0.71
109.0294 C6H5O2- 1 109.0295 -0.94
109.0659 C7H9O- 1 109.0659 0.11
110.0374 C6H6O2- 1 110.0373 0.2
111.0452 C6H7O2- 1 111.0452 0.24
112.0485 CH8N2O4- 1 112.049 -3.71
113.0608 C6H9O2- 1 113.0608 0.33
115.0401 C5H7O3- 1 115.0401 0.54
118.051 C4H8NO3- 1 118.051 0.03
119.0503 C8H7O- 1 119.0502 0.6
119.0867 C9H11- 1 119.0866 0.3
121.0297 C7H5O2- 1 121.0295 1.46
121.0659 C8H9O- 1 121.0659 -0.24
122.0611 C7H8NO- 1 122.0611 -0.14
123.0452 C7H7O2- 1 123.0452 0.54
124.0484 C2H8N2O4- 1 124.049 -4.48
125.0608 C7H9O2- 1 125.0608 -0.34
127.04 C6H7O3- 1 127.0401 -0.22
129.071 C10H9- 1 129.071 0.2
131.0502 C9H7O- 1 131.0502 -0.6
131.0713 C6H11O3- 1 131.0714 -0.59
133.0659 C9H9O- 1 133.0659 0.16
133.1022 C10H13- 1 133.1023 -0.26
135.0452 C8H7O2- 1 135.0452 0.35
135.0815 C9H11O- 1 135.0815 -0.51
137.0607 C8H9O2- 1 137.0608 -0.46
138.0562 C7H8NO2- 1 138.0561 0.85
139.0399 C7H7O3- 1 139.0401 -1.28
139.0764 C8H11O2- 1 139.0765 -0.17
141.0557 C7H9O3- 1 141.0557 0.23
143.0502 C10H7O- 1 143.0502 -0.55
144.0666 C6H10NO3- 1 144.0666 -0.39
145.0505 C6H9O4- 1 145.0506 -1.19
145.0659 C10H9O- 1 145.0659 -0.13
145.1022 C11H13- 1 145.1023 -0.3
147.0816 C10H11O- 1 147.0815 0.15
148.0529 C9H8O2- 1 148.053 -0.26
149.0607 C9H9O2- 1 149.0608 -0.62
150.0688 C9H10O2- 1 150.0686 1.01
151.0763 C9H11O2- 1 151.0765 -1.28
153.0921 C9H13O2- 1 153.0921 -0.15
155.0715 C8H11O3- 1 155.0714 0.59
155.1075 C9H15O2- 1 155.1078 -1.57
157.0868 C8H13O3- 1 157.087 -1.07
159.0664 C7H11O4- 1 159.0663 0.49
159.0814 C11H11O- 1 159.0815 -0.68
159.1177 C12H15- 1 159.1179 -1.53
161.0609 C10H9O2- 1 161.0608 0.48
161.0971 C11H13O- 1 161.0972 -0.55
162.0772 C6H12NO4- 1 162.0772 0.18
163.0765 C10H11O2- 1 163.0765 0.16
165.092 C10H13O2- 1 165.0921 -0.75
167.0712 C9H11O3- 1 167.0714 -0.71
171.0815 C12H11O- 1 171.0815 -0.05
171.1179 C13H15- 1 171.1179 -0.02
173.0607 C11H9O2- 1 173.0608 -0.42
173.097 C12H13O- 1 173.0972 -1.26
175.0762 C11H11O2- 1 175.0765 -1.27
181.087 C10H13O3- 1 181.087 -0.04
183.1026 C10H15O3- 1 183.1027 -0.64
185.0818 C9H13O4- 1 185.0819 -0.5
185.1333 C14H17- 1 185.1336 -1.37
187.0762 C12H11O2- 1 187.0765 -1.3
187.1128 C13H15O- 1 187.1128 -0.1
189.092 C12H13O2- 1 189.0921 -0.39
191.0714 C11H11O3- 1 191.0714 0.12
197.1336 C15H17- 1 197.1336 0.08
199.0973 C10H15O4- 1 199.0976 -1.52
199.1127 C14H15O- 1 199.1128 -0.75
205.1235 C13H17O2- 1 205.1234 0.47
207.1026 C12H15O3- 1 207.1027 -0.52
209.0819 C11H13O4- 1 209.0819 -0.35
213.1284 C15H17O- 1 213.1285 -0.23
215.1077 C14H15O2- 1 215.1078 -0.2
223.1344 C13H19O3- 1 223.134 1.8
225.1137 C12H17O4- 1 225.1132 1.99
225.1647 C17H21- 1 225.1649 -0.55
227.0924 C11H15O5- 1 227.0925 -0.34
228.0958 C6H16N2O7- 1 228.0963 -2.1
233.118 C14H17O3- 1 233.1183 -1.24
238.1363 C17H18O- 1 238.1363 0.15
239.1441 C17H19O- 1 239.1441 -0.29
239.1805 C18H23- 1 239.1805 0.02
245.1029 C11H17O6- 1 245.1031 -0.54
248.1052 C14H16O4- 1 248.1054 -0.8
249.1133 C14H17O4- 1 249.1132 0.43
249.1496 C15H21O3- 1 249.1496 -0.03
257.1909 C18H25O- 1 257.1911 -0.73
263.1135 C11H19O7- 1 263.1136 -0.56
265.1962 C20H25- 1 265.1962 0.25
267.1236 C14H19O5- 1 267.1238 -0.55
267.1754 C19H23O- 1 267.1754 -0.11
275.129 C16H19O4- 1 275.1289 0.57
279.2121 C21H27- 1 279.2118 0.99
285.1343 C14H21O6- 1 285.1344 -0.15
285.1854 C19H25O2- 1 285.186 -2.19
291.1756 C21H23O- 1 291.1754 0.52
291.2122 C22H27- 1 291.2118 1.29
293.1393 C16H21O5- 1 293.1394 -0.43
293.1908 C21H25O- 1 293.1911 -0.85
307.2069 C22H27O- 1 307.2067 0.59
311.1499 C16H23O6- 1 311.15 -0.49
329.1605 C16H25O7- 1 329.1606 -0.29
333.2223 C24H29O- 1 333.2224 -0.33
338.2125 C22H28NO2- 1 338.2126 -0.27
351.2327 C24H31O2- 1 351.233 -0.81
369.2428 C24H33O3- 1 369.2435 -2.03
377.2483 C26H33O2- 1 377.2486 -0.86
387.2539 C24H35O4- 1 387.2541 -0.58
395.2591 C26H35O3- 1 395.2592 -0.27
404.2584 C27H34NO2- 2 404.2595 -2.73
409.276 C27H37O3- 2 409.2748 2.84
422.2698 C27H36NO3- 1 422.2701 -0.61
435.29 C29H39O3- 1 435.2905 -1.03
437.2695 C28H37O4- 1 437.2697 -0.6
440.2809 C27H38NO4- 1 440.2806 0.65
453.301 C29H41O4- 1 453.301 -0.16
455.2802 C28H39O5- 1 455.2803 -0.24
458.2913 C27H40NO5- 1 458.2912 0.27
463.2851 C30H39O4- 1 463.2854 -0.72
477.3009 C31H41O4- 1 477.301 -0.34
489.3019 C32H41O4- 2 489.301 1.67
496.3064 C30H42NO5- 2 496.3068 -0.86
503.3173 C33H43O4- 2 503.3167 1.15
514.3191 C30H44NO6- 1 514.3174 3.28
515.319 C37H41NO- 2 515.3194 -0.61
521.3257 C33H45O5- 1 521.3272 -2.87
529.3336 C35H45O4- 2 529.3323 2.32
547.3454 C35H47O5- 2 547.3429 4.52
557.3269 C36H45O5- 1 557.3272 -0.61
575.3379 C36H47O6- 2 575.3378 0.2
592.3489 C32H50NO9- 2 592.3491 -0.38
601.3549 C38H49O6- 2 601.3535 2.41
619.3657 C38H51O7- 2 619.364 2.75
627.3713 C40H51O6- 2 627.3691 3.52
645.3786 C40H53O7- 1 645.3797 -1.62
663.3895 C40H55O8- 1 663.3902 -1.18
838.4608 C43H68NO15- 1 838.4594 1.63
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
65.0396 76732.1 8
67.0189 106103.3 12
67.0553 112439.6 12
69.0346 1974245.8 224
70.0298 71386.7 8
71.0138 1214857.6 137
72.0091 57847.8 6
72.9931 66975.4 7
73.0295 358119.3 40
74.0248 14608.1 1
81.0346 81362.3 9
83.0502 1130093.2 128
85.0295 998090.3 113
86.0247 528766.5 60
87.0088 261469.1 29
87.0452 61296.1 6
88.0404 3039205 345
93.0346 831254.2 94
95.0139 14621.7 1
95.0503 183980.7 20
96.0454 9313.8 1
97.0295 179330 20
97.0658 11914.9 1
99.0451 59843 6
100.0404 104376.4 11
102.056 13180.5 1
105.0346 76654.7 8
105.071 26968.7 3
107.0502 64291 7
107.0867 68921.1 7
109.0294 34457.9 3
109.0659 83308.8 9
110.0374 41640.2 4
111.0452 8799281 999
112.0485 74204.6 8
113.0608 58150.1 6
115.0401 3538436.3 401
118.051 27381.7 3
119.0503 39857.9 4
119.0867 10235 1
121.0297 14273.7 1
121.0659 114444.7 12
122.0611 14215.9 1
123.0452 2454094.4 278
124.0484 14674.7 1
125.0608 125711.3 14
127.04 88750 10
129.071 192836 21
131.0502 201294 22
131.0713 32566.4 3
133.0659 39801.6 4
133.1022 15473.1 1
135.0452 26047.6 2
135.0815 99066 11
137.0607 808199.5 91
138.0562 70566.6 8
139.0399 32781.3 3
139.0764 352231.6 39
141.0557 869236.3 98
143.0502 10626.1 1
144.0666 42418.8 4
145.0505 50885.2 5
145.0659 142986.7 16
145.1022 14649.3 1
147.0816 524705.6 59
148.0529 14299.5 1
149.0607 1266759.3 143
150.0688 94879.5 10
151.0763 34747.6 3
153.0921 36419.8 4
155.0715 84592.6 9
155.1075 69437.1 7
157.0868 38699.7 4
159.0664 15913.1 1
159.0814 14836.8 1
159.1177 11260 1
161.0609 13056 1
161.0971 10524.9 1
162.0772 378674.3 42
163.0765 976165 110
165.092 1490092.9 169
167.0712 821125.3 93
171.0815 15868.9 1
171.1179 33348.3 3
173.0607 57113.7 6
173.097 400079.1 45
175.0762 31702.3 3
181.087 225501.7 25
183.1026 596749.2 67
185.0818 14306 1
185.1333 46289.1 5
187.0762 9243.8 1
187.1128 30921.9 3
189.092 147450.7 16
191.0714 211818.2 24
197.1336 12617.7 1
199.0973 25530 2
199.1127 151504.6 17
205.1235 35911 4
207.1026 180245 20
209.0819 371662 42
213.1284 56780.6 6
215.1077 39651.9 4
223.1344 26169.7 2
225.1137 42441.3 4
225.1647 31019.6 3
227.0924 3793287.1 430
228.0958 61414.9 6
233.118 104563.3 11
238.1363 14240.8 1
239.1441 216992.3 24
239.1805 48472.7 5
245.1029 704174.7 79
248.1052 33962.5 3
249.1133 52351 5
249.1496 25752.6 2
257.1909 52147.3 5
263.1135 99971.3 11
265.1962 37968.8 4
267.1236 152255.6 17
267.1754 597966.3 67
275.129 27740.8 3
279.2121 13527 1
285.1343 42444.6 4
285.1854 56793.8 6
291.1756 15471.3 1
291.2122 57163.9 6
293.1393 216102.4 24
293.1908 360679.8 40
307.2069 71957.2 8
311.1499 67473.5 7
329.1605 12568.4 1
333.2223 457513.8 51
338.2125 400412.2 45
351.2327 140906.4 15
369.2428 147049.9 16
377.2483 26918.1 3
387.2539 169787.8 19
395.2591 156589.9 17
404.2584 64848.6 7
409.276 12416.6 1
413.2481 142082.5883 16
422.2698 36182 4
435.29 144035 16
437.2695 176556.3 20
440.2809 58466.3 6
453.301 71881.1 8
455.2802 67832.6 7
458.2913 10632.7 1
463.2851 202494.2 22
477.3009 52481.7 5
489.3019 41046.6 4
496.3064 27199 3
503.3173 89524.2 10
514.3191 17824.9 2
515.319 33765.7 3
521.3257 45173.6 5
529.3336 42438.7 4
547.3454 8843.6 1
557.3269 15799.6 1
575.3379 58229.5 6
592.3489 67862.3 7
601.3549 39789.5 4
619.3657 27449.4 3
627.3713 25747.9 2
645.3786 83964.1 9
663.3895 32714.6 3
838.4608 12221.6 1
//
