ACCESSION: MSBNK-Eawag-EQ01159202
RECORD_TITLE: Selamectin; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11592
CH$NAME: Selamectin
CH$NAME: 6`-cyclohexyl-24-hydroxy-21-hydroxyimino-12-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5`,11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2`-oxane]-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C43H63NO11
CH$EXACT_MASS: 769.440111836
CH$SMILES: CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7
CH$IUPAC: InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3
CH$LINK: PUBCHEM
CID:73228437
CH$LINK: INCHIKEY
AFJYYKSVHJGXSN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21235622
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-807
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.448 min
MS$FOCUSED_ION: BASE_PEAK 111.0205
MS$FOCUSED_ION: PRECURSOR_M/Z 770.4474
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0gvk-2920000000-70c3656195a49e62fbc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0699 C6H9+ 1 81.0699 -0.23
83.0493 C5H7O+ 1 83.0491 2.37
83.0855 C6H11+ 1 83.0855 0.15
85.0649 C5H9O+ 1 85.0648 0.97
87.0441 C4H7O2+ 1 87.0441 0.34
91.0545 C7H7+ 1 91.0542 2.84
93.0698 C7H9+ 1 93.0699 -1.36
95.049 C6H7O+ 1 95.0491 -1.05
95.0855 C7H11+ 1 95.0855 0.06
97.0648 C6H9O+ 1 97.0648 0.02
98.06 C5H8NO+ 1 98.06 -0.49
99.0442 C5H7O2+ 1 99.0441 1.44
99.0804 C6H11O+ 1 99.0804 0.04
101.0597 C5H9O2+ 1 101.0597 0.22
105.07 C8H9+ 1 105.0699 1.09
107.0854 C8H11+ 1 107.0855 -1.55
109.0647 C7H9O+ 1 109.0648 -1.15
109.1011 C8H13+ 1 109.1012 -1.02
110.06 C6H8NO+ 1 110.06 -0.13
113.0596 C6H9O2+ 1 113.0597 -0.91
119.0857 C9H11+ 1 119.0855 1.26
121.0646 C8H9O+ 1 121.0648 -1.22
121.1011 C9H13+ 1 121.1012 -0.35
123.0806 C8H11O+ 1 123.0804 0.95
123.1167 C9H15+ 1 123.1168 -1.16
126.0548 C6H8NO2+ 1 126.055 -1.15
127.0753 C7H11O2+ 1 127.0754 -0.29
131.0856 C10H11+ 1 131.0855 0.72
133.0645 C9H9O+ 1 133.0648 -2.16
133.1009 C10H13+ 1 133.1012 -1.76
135.0804 C9H11O+ 1 135.0804 -0.26
135.1166 C10H15+ 1 135.1168 -1.8
137.0959 C9H13O+ 1 137.0961 -1.11
138.0549 C7H8NO2+ 1 138.055 -0.45
143.0855 C11H11+ 1 143.0855 -0.15
145.0859 C7H13O3+ 1 145.0859 0.09
145.1006 C11H13+ 1 145.1012 -4.1
147.1168 C11H15+ 1 147.1168 -0.48
149.1325 C11H17+ 1 149.1325 0.18
151.0752 C9H11O2+ 1 151.0754 -0.89
154.0502 C7H8NO3+ 1 154.0499 2.31
157.1013 C12H13+ 1 157.1012 0.55
159.1168 C12H15+ 1 159.1168 -0.42
161.0964 C11H13O+ 1 161.0961 1.82
161.1323 C12H17+ 1 161.1325 -0.99
171.1173 C13H15+ 1 171.1168 2.63
173.1321 C13H17+ 1 173.1325 -1.99
175.1484 C13H19+ 1 175.1481 1.33
179.1425 C12H19O+ 1 179.143 -2.77
187.1484 C14H19+ 1 187.1481 1.43
189.1636 C14H21+ 1 189.1638 -0.83
191.1067 C12H15O2+ 1 191.1067 0.23
193.1224 C12H17O2+ 1 193.1223 0.4
197.1541 C12H21O2+ 1 197.1536 2.73
199.1119 C14H15O+ 1 199.1117 0.74
199.1479 C15H19+ 2 199.1481 -1.14
203.1793 C15H23+ 2 203.1794 -0.49
212.1065 C14H14NO+ 1 212.107 -2.24
213.1644 C16H21+ 1 213.1638 2.95
214.1234 C14H16NO+ 1 214.1226 3.7
217.1582 H27NO11+ 2 217.1579 1.78
221.1902 C15H25O+ 2 221.19 0.76
230.1181 C14H16NO2+ 1 230.1176 2.55
231.1748 C16H23O+ 1 231.1743 1.97
249.1855 C16H25O2+ 1 249.1849 2.24
258.1117 C15H16NO3+ 1 258.1125 -2.89
274.1071 C15H16NO4+ 1 274.1074 -1.15
276.123 C15H18NO4+ 1 276.123 -0.21
279.2115 C21H27+ 1 279.2107 2.93
294.1327 C15H20NO5+ 1 294.1336 -3.18
297.2218 C21H29O+ 2 297.2213 1.54
333.2429 C21H33O3+ 1 333.2424 1.48
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
81.0699 212277.1 333
83.0493 9445.6 14
83.0855 18679.5 29
85.0649 38595.6 60
87.0441 31628.5 49
91.0545 26073.5 40
93.0698 110804.7 173
95.049 298786.1 468
95.0855 130742.5 205
97.0648 20561.6 32
98.06 15455.9 24
99.0442 26004.5 40
99.0804 90713.1 142
101.0597 23540.3 36
105.07 72578.2 113
107.0854 82093.1 128
109.0647 51947.4 81
109.1011 113257.7 177
110.06 22516.4 35
113.0596 636541.9 999
119.0857 66534.8 104
121.0646 48620.2 76
121.1011 97088.1 152
123.0806 56218.4 88
123.1167 45221.2 70
126.0548 15727.7 24
127.0753 117367.2 184
131.0856 28505.2 44
133.0645 60083.9 94
133.1009 82210.5 129
135.0804 12272.5 19
135.1166 50749.5 79
137.0959 78469.3 123
138.0549 40779.7 64
143.0855 20248.3 31
145.0859 481169.9 755
145.1006 50669.4 79
147.1168 95686 150
149.1325 27847.7 43
151.0752 291554.1 457
154.0502 21201.4 33
157.1013 26181.9 41
159.1168 34898.8 54
161.0964 27598.9 43
161.1323 216732.9 340
171.1173 24356.6 38
173.1321 25739.3 40
175.1484 22251.3 34
179.1425 79836.9 125
187.1484 62639.3 98
189.1636 101731.4 159
191.1067 31600.5 49
193.1224 10262.2 16
197.1541 25583.7 40
199.1119 12730.6 19
199.1479 96569.6 151
203.1793 317217.9 497
212.1065 17380.8 27
213.1644 30044.5 47
214.1234 15773.8 24
217.1582 97963.4 153
221.1902 60061.4 94
230.1181 35872.3 56
231.1748 32834.4 51
249.1855 34994.5 54
258.1117 78499 123
274.1071 24397.9 38
276.123 286531.7 449
279.2115 33019.2 51
294.1327 54785.5 85
297.2218 29640.3 46
333.2429 105825.2 166
//
