ACCESSION: MSBNK-Eawag-EQ314055
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-001s-0900000000-d2aaa47d1a31082beb24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.071 C10H9- 1 129.071 0.12
130.0422 C9H6O- 1 130.0424 -1.64
131.0502 C9H7O- 1 131.0502 -0.06
132.0582 C9H8O- 1 132.0581 0.88
133.0658 C9H9O- 1 133.0659 -0.51
135.0453 C8H7O2- 1 135.0452 1.31
135.0817 C9H11O- 1 135.0815 1.12
137.0608 C8H9O2- 1 137.0608 -0.31
138.0558 C7H8NO2- 1 138.0561 -1.61
139.0402 C7H7O3- 1 139.0401 1.1
139.0766 C8H11O2- 1 139.0765 0.84
141.056 C7H9O3- 1 141.0557 1.86
141.0711 C11H9- 1 141.071 1.04
143.0501 C10H7O- 1 143.0502 -0.97
143.0866 C11H11- 1 143.0866 -0.1
145.0658 C10H9O- 1 145.0659 -0.4
145.1025 C11H13- 1 145.1023 1.56
147.045 C9H7O2- 1 147.0452 -0.77
147.0815 C10H11O- 1 147.0815 0.01
148.0531 C9H8O2- 1 148.053 0.76
149.0606 C9H9O2- 1 149.0608 -1.56
155.0863 C12H11- 1 155.0866 -2.02
156.0577 C11H8O- 1 156.0581 -2.26
157.0659 C11H9O- 1 157.0659 0.14
158.0737 C11H10O- 1 158.0737 -0.21
159.0814 C11H11O- 1 159.0815 -0.62
160.0533 C10H8O2- 1 160.053 2.01
161.061 C10H9O2- 1 161.0608 1.22
161.097 C11H13O- 1 161.0972 -0.86
163.0764 C10H11O2- 1 163.0765 -0.45
165.0556 C9H9O3- 1 165.0557 -0.53
165.0924 C10H13O2- 1 165.0921 1.98
169.0658 C12H9O- 1 169.0659 -0.7
169.1021 C13H13- 1 169.1023 -1.21
171.0815 C12H11O- 1 171.0815 0.07
171.1182 C13H15- 1 171.1179 1.44
173.0607 C11H9O2- 1 173.0608 -0.42
173.097 C12H13O- 1 173.0972 -1.32
181.0654 C13H9O- 1 181.0659 -2.53
181.1023 C14H13- 1 181.1023 0.2
183.0816 C13H11O- 1 183.0815 0.61
184.0892 C13H12O- 1 184.0894 -1.05
185.097 C13H13O- 1 185.0972 -0.8
187.0767 C12H11O2- 1 187.0765 1.32
191.0718 C11H11O3- 1 191.0714 2.21
195.0815 C14H11O- 1 195.0815 -0.3
195.1179 C15H15- 1 195.1179 -0.38
197.0971 C14H13O- 1 197.0972 -0.45
198.1046 C14H14O- 1 198.105 -2.14
199.1129 C14H15O- 1 199.1128 0.26
211.0762 C14H11O2- 1 211.0765 -0.96
239.1071 C16H15O2- 1 239.1078 -2.69
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
129.071 36764.5 293
130.0422 43422.9 346
131.0502 125221 999
132.0582 11464.4 91
133.0658 38817.2 309
135.0453 10548.9 84
135.0817 23582.7 188
137.0608 108298.5 863
138.0558 4178.6 33
139.0402 20918.7 166
139.0766 8935.2 71
141.056 4369.5 34
141.0711 9162.4 73
143.0501 37932.5 302
143.0866 11779.9 93
145.0658 65615.1 523
145.1025 6819.8 54
147.045 66368.3 529
147.0815 25294.5 201
148.0531 10562 84
149.0606 35727.8 285
155.0863 6908.9 55
156.0577 4906.2 39
157.0659 32949.9 262
158.0737 10567.8 84
159.0814 6363.1 50
160.0533 4494.2 35
161.061 7671.9 61
161.097 4731.2 37
163.0764 40111.2 320
165.0556 7596.4 60
165.0924 6140.2 48
169.0658 30167.1 240
169.1021 9685.9 77
171.0815 31738 253
171.1182 3406.3 27
173.0607 11591.5 92
173.097 49752.2 396
181.0654 3999.2 31
181.1023 4036.5 32
183.0816 25809.9 205
184.0892 7903.4 63
185.097 7638.7 60
187.0767 3464.6 27
191.0718 7232.6 57
195.0815 10018 79
195.1179 4791.4 38
197.0971 43627.8 348
198.1046 4564.7 36
199.1129 6788.2 54
211.0762 6774.8 54
239.1071 4322.9 34
//
