ACCESSION: MSBNK-Eawag-EQ01159201
RECORD_TITLE: Selamectin; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-0a59-0375009000-c3d6d7ec8d80f5f70963
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0701 C6H9+ 1 81.0699 2.21
95.0495 C6H7O+ 1 95.0491 3.85
99.0803 C6H11O+ 1 99.0804 -1.89
109.1012 C8H13+ 1 109.1012 0.38
113.0596 C6H9O2+ 1 113.0597 -0.91
137.096 C9H13O+ 1 137.0961 -0.33
145.0857 C7H13O3+ 1 145.0859 -1.59
151.0752 C9H11O2+ 1 151.0754 -1.29
161.1327 C12H17+ 1 161.1325 1.48
189.1634 C14H21+ 1 189.1638 -2.04
193.1223 C12H17O2+ 1 193.1223 -0.07
197.1536 C12H21O2+ 1 197.1536 0.18
203.1791 C15H23+ 2 203.1794 -1.54
217.1582 H27NO11+ 2 217.1579 1.35
221.1898 C15H25O+ 2 221.19 -0.69
231.1737 C16H23O+ 2 231.1743 -2.78
249.1848 C16H25O2+ 1 249.1849 -0.33
258.1123 C15H16NO3+ 1 258.1125 -0.64
274.1075 C15H16NO4+ 1 274.1074 0.41
276.1226 C15H18NO4+ 1 276.123 -1.43
294.1335 C15H20NO5+ 1 294.1336 -0.38
297.2219 C21H29O+ 2 297.2213 2.05
333.2422 C21H33O3+ 1 333.2424 -0.72
360.181 C20H26NO5+ 1 360.1805 1.35
388.1752 C21H26NO6+ 1 388.1755 -0.78
412.2114 C24H30NO5+ 1 412.2118 -1.09
590.3472 C36H48NO6+ 2 590.3476 -0.72
608.3579 C36H50NO7+ 2 608.3582 -0.47
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
81.0701 11512.1 10
95.0495 22861.1 20
99.0803 7897.5 6
109.1012 9457.2 8
113.0596 83661.6 74
137.096 55928.3 49
145.0857 173958.4 154
151.0752 102953.3 91
161.1327 19134.4 16
189.1634 9581.5 8
193.1223 9066.7 8
197.1536 16464.8 14
203.1791 158944.1 140
217.1582 37998.2 33
221.1898 199027.8 176
231.1737 7851.8 6
249.1848 49990.2 44
258.1123 18980.5 16
274.1075 22366 19
276.1226 261529.8 231
294.1335 138208.1 122
297.2219 26209.1 23
333.2422 639664.5 566
360.181 23541.9 20
388.1752 79578.4 70
412.2114 93096.8 82
590.3472 121832.6 107
608.3579 1127226.9 999
//
