ACCESSION: MSBNK-Eawag-EQ01132506
RECORD_TITLE: Spinetoram L; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11325
CH$NAME: Spinetoram L
CH$NAME: 3-Ethoxy-spinosyn L
CH$NAME: 15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C43H69NO10
CH$EXACT_MASS: 759.4921
CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OCC)OC)C)OC6CCC(C(O6)C)N(C)C
CH$IUPAC: InChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3
CH$LINK: PUBCHEM
CID:73462742
CH$LINK: INCHIKEY
KWVYSEWJJXXTEZ-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-797
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.856 min
MS$FOCUSED_ION: BASE_PEAK 760.5001
MS$FOCUSED_ION: PRECURSOR_M/Z 760.4994
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-0002-9300000000-e05db19bb6ff834fa5d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.07 C6H9+ 1 81.0699 0.99
82.0413 C5H6O+ 1 82.0413 -0.55
83.0492 C5H7O+ 1 83.0491 0.22
83.0854 C6H11+ 1 83.0855 -1.07
84.0807 C5H10N+ 1 84.0808 -0.36
85.0282 C4H5O2+ 1 85.0284 -1.86
85.0647 C5H9O+ 1 85.0648 -1.07
85.0887 C5H11N+ 1 85.0886 1.29
86.0963 C5H12N+ 1 86.0964 -1.28
87.0442 C4H7O2+ 1 87.0441 1.21
91.0543 C7H7+ 1 91.0542 1.13
95.0492 C6H7O+ 1 95.0491 0.68
95.0855 C7H11+ 1 95.0855 -0.21
97.0649 C6H9O+ 1 97.0648 0.94
98.0965 C6H12N+ 1 98.0964 0.89
99.0441 C5H7O2+ 1 99.0441 0.73
99.0803 C6H11O+ 1 99.0804 -1.36
124.1126 C8H14N+ 1 124.1121 4.24
128.0621 C10H8+ 1 128.0621 0.34
129.07 C10H9+ 1 129.0699 1.29
141.0699 C11H9+ 1 141.0699 0.43
142.1228 C8H16NO+ 1 142.1226 0.84
143.0856 C11H11+ 1 143.0855 0.74
152.0623 C12H8+ 1 152.0621 1.94
153.0701 C12H9+ 1 153.0699 1.64
154.0778 C12H10+ 1 154.0777 0.65
155.0856 C12H11+ 1 155.0855 0.37
165.0703 C13H9+ 1 165.0699 2.63
166.0778 C13H10+ 1 166.0777 0.43
167.0857 C13H11+ 1 167.0855 1
168.0927 C13H12+ 1 168.0934 -3.7
169.1014 C13H13+ 1 169.1012 1.31
183.1171 C14H15+ 1 183.1168 1.48
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
81.07 166399.2 33
82.0413 67628.9 13
83.0492 227688.1 45
83.0854 49114.7 9
84.0807 214576.5 42
85.0282 72794.7 14
85.0647 117984.1 23
85.0887 375445.9 75
86.0963 47471.9 9
87.0442 418424.7 83
91.0543 82076.1 16
95.0492 99773.9 19
95.0855 65592.4 13
97.0649 798631.1 160
98.0965 4985991 999
99.0441 234544.2 46
99.0803 163569.8 32
124.1126 140280.5 28
128.0621 98270.3 19
129.07 83603.1 16
141.0699 149864.9 30
142.1228 520255 104
143.0856 112023.1 22
152.0623 65983.4 13
153.0701 253472.7 50
154.0778 314108.2 62
155.0856 221898.5 44
165.0703 172806.1 34
166.0778 113825.6 22
167.0857 315346.9 63
168.0927 171313.1 34
169.1014 143360.3 28
183.1171 63113.7 12
//
