ACCESSION: MSBNK-Eawag-EQ01132505
RECORD_TITLE: Spinetoram L; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0002-9300000000-4548dd86d2b86ec89410
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0699 C6H9+ 1 81.0699 0.61
82.0412 C5H6O+ 1 82.0413 -1.67
83.0493 C5H7O+ 1 83.0491 1.42
83.0856 C6H11+ 1 83.0855 0.85
84.0808 C5H10N+ 1 84.0808 0.09
85.0285 C4H5O2+ 1 85.0284 0.83
85.0651 C5H9O+ 1 85.0648 3.06
85.0885 C5H11N+ 1 85.0886 -0.77
86.0966 C5H12N+ 1 86.0964 2.45
87.044 C4H7O2+ 1 87.0441 -0.19
91.0543 C7H7+ 1 91.0542 0.38
93.0699 C7H9+ 1 93.0699 0.74
95.0493 C6H7O+ 1 95.0491 1.16
95.0856 C7H11+ 1 95.0855 0.59
97.0649 C6H9O+ 1 97.0648 0.86
98.0965 C6H12N+ 1 98.0964 0.82
99.0442 C5H7O2+ 1 99.0441 1.43
99.0805 C6H11O+ 1 99.0804 0.72
101.0597 C5H9O2+ 1 101.0597 0.37
109.065 C7H9O+ 1 109.0648 1.61
111.0439 C6H7O2+ 1 111.0441 -1.84
112.1121 C7H14N+ 1 112.1121 0.34
115.0753 C6H11O2+ 1 115.0754 -0.91
124.1119 C8H14N+ 1 124.1121 -1.72
125.0596 C7H9O2+ 1 125.0597 -0.79
129.0699 C10H9+ 1 129.0699 -0.12
141.0702 C11H9+ 1 141.0699 2.38
142.1227 C8H16NO+ 1 142.1226 0.74
143.0852 C11H11+ 1 143.0855 -2.14
153.0697 C12H9+ 1 153.0699 -0.95
154.0778 C12H10+ 1 154.0777 0.65
155.0856 C12H11+ 1 155.0855 0.37
165.0701 C13H9+ 1 165.0699 1.24
166.0774 C13H10+ 1 166.0777 -2.05
167.0856 C13H11+ 1 167.0855 0.37
168.0933 C13H12+ 1 168.0934 -0.07
169.1013 C13H13+ 1 169.1012 0.59
183.1166 C14H15+ 1 183.1168 -1.18
211.1122 C15H15O+ 1 211.1117 2.28
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
81.0699 245703.3 33
82.0412 99351.5 13
83.0493 309489.6 42
83.0856 122448.7 16
84.0808 95952.6 13
85.0285 79842.2 11
85.0651 182193.5 25
85.0885 181523.3 25
86.0966 72199.9 9
87.044 628650.6 86
91.0543 40005.1 5
93.0699 49140.1 6
95.0493 118986.7 16
95.0856 115893.3 16
97.0649 1595294 220
98.0965 7225972 999
99.0442 483890.7 66
99.0805 515827.4 71
101.0597 165872.5 22
109.065 82127.5 11
111.0439 90425.2 12
112.1121 79137.7 10
115.0753 166716.5 23
124.1119 230667.2 31
125.0596 196190.3 27
129.0699 63687.9 8
141.0702 96764.4 13
142.1227 2091348.1 289
143.0852 95014.9 13
153.0697 88676.7 12
154.0778 156232.6 21
155.0856 164319.1 22
165.0701 64191.1 8
166.0774 71244.2 9
167.0856 242884 33
168.0933 197992.7 27
169.1013 300383.7 41
183.1166 123205.3 17
211.1122 51692.2 7
//
