ACCESSION: MSBNK-Eawag-EQ01132503
RECORD_TITLE: Spinetoram L; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0006-5900000000-8d5e0d7e3ba5e54cd707
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0698 C6H9+ 1 81.0699 -0.99
83.0493 C5H7O+ 1 83.0491 1.51
83.0855 C6H11+ 1 83.0855 -0.34
84.081 C5H10N+ 1 84.0808 2.36
85.0648 C5H9O+ 1 85.0648 0.19
87.044 C4H7O2+ 1 87.0441 -0.19
89.0598 C4H9O2+ 1 89.0597 1.15
95.0491 C6H7O+ 1 95.0491 0.04
95.0854 C7H11+ 1 95.0855 -1.42
97.0648 C6H9O+ 1 97.0648 0.39
98.0965 C6H12N+ 1 98.0964 0.35
99.0442 C5H7O2+ 1 99.0441 1.43
99.0805 C6H11O+ 1 99.0804 0.42
101.0597 C5H9O2+ 1 101.0597 0.22
109.065 C7H9O+ 1 109.0648 1.54
111.0441 C6H7O2+ 1 111.0441 0.5
113.0602 C6H9O2+ 1 113.0597 4.07
115.0754 C6H11O2+ 1 115.0754 0.35
124.112 C8H14N+ 1 124.1121 -0.74
125.0598 C7H9O2+ 1 125.0597 0.55
127.0754 C7H11O2+ 1 127.0754 0.56
129.0915 C7H13O2+ 1 129.091 3.69
142.1227 C8H16NO+ 1 142.1226 0.31
157.0861 C8H13O3+ 1 157.0859 1.15
159.1018 C8H15O3+ 1 159.1016 1.17
160.1335 C8H18NO2+ 1 160.1332 2.1
169.1014 C13H13+ 1 169.1012 1.04
171.1016 C9H15O3+ 1 171.1016 0.44
183.1163 C14H15+ 1 183.1168 -2.85
211.1118 C15H15O+ 1 211.1117 0.26
213.0905 C14H13O2+ 1 213.091 -2.19
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
81.0698 152508.2 8
83.0493 233781.1 12
83.0855 237976.7 12
84.081 49027.6 2
85.0648 318990.2 17
87.044 297988.4 16
89.0598 98427.5 5
95.0491 198261.2 10
95.0854 165338.2 8
97.0648 2510115.2 135
98.0965 6475433 350
99.0442 755204.6 40
99.0805 1784354.5 96
101.0597 162275.6 8
109.065 82828.1 4
111.0441 219589.7 11
113.0602 101142 5
115.0754 955890.4 51
124.112 245410.7 13
125.0598 679628.9 36
127.0754 496696.7 26
129.0915 178357.6 9
142.1227 18481984 999
157.0861 473008 25
159.1018 253509.9 13
160.1335 448200.8 24
169.1014 120243.1 6
171.1016 86867.4 4
183.1163 74335.4 4
211.1118 148990.2 8
213.0905 159183.7 8
//
