ACCESSION: MSBNK-Eawag-EQ01132504
RECORD_TITLE: Spinetoram L; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0005-9500000000-877954eaa03eb4d112ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0701 C6H9+ 1 81.0699 2.3
83.0492 C5H7O+ 1 83.0491 0.31
83.0856 C6H11+ 1 83.0855 0.4
84.0809 C5H10N+ 1 84.0808 1.36
85.0286 C4H5O2+ 1 85.0284 2.26
85.0648 C5H9O+ 1 85.0648 -0.17
85.0886 C5H11N+ 1 85.0886 -0.33
87.0441 C4H7O2+ 1 87.0441 1.04
89.0596 C4H9O2+ 1 89.0597 -1.08
95.0491 C6H7O+ 1 95.0491 -0.61
95.0857 C7H11+ 1 95.0855 1.71
97.0648 C6H9O+ 1 97.0648 0.31
98.0965 C6H12N+ 1 98.0964 0.43
99.0441 C5H7O2+ 1 99.0441 0.12
99.0805 C6H11O+ 1 99.0804 0.49
101.0594 C5H9O2+ 1 101.0597 -2.57
103.0749 C5H11O2+ 1 103.0754 -4.18
111.044 C6H7O2+ 1 111.0441 -0.46
112.1122 C7H14N+ 1 112.1121 1.22
113.0595 C6H9O2+ 1 113.0597 -1.87
115.0756 C6H11O2+ 1 115.0754 2.01
124.1121 C8H14N+ 1 124.1121 0.18
125.0596 C7H9O2+ 1 125.0597 -0.67
127.0752 C7H11O2+ 1 127.0754 -1.12
129.0912 C7H13O2+ 1 129.091 1.44
142.1227 C8H16NO+ 1 142.1226 0.52
155.0857 C12H11+ 1 155.0855 1.05
157.0856 C8H13O3+ 1 157.0859 -1.86
167.0854 C13H11+ 1 167.0855 -0.64
168.0935 C13H12+ 1 168.0934 0.84
169.1012 C13H13+ 1 169.1012 -0.04
183.1167 C14H15+ 1 183.1168 -0.68
211.112 C15H15O+ 1 211.1117 1.2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
81.0701 187626.7 23
83.0492 385072.4 47
83.0856 236513.4 29
84.0809 90127 11
85.0286 87164.1 10
85.0648 298166.1 36
85.0886 98948.1 12
87.0441 542137.9 66
89.0596 52846.8 6
95.0491 178100.6 21
95.0857 197420.4 24
97.0648 2560708.5 314
98.0965 8146268.5 999
99.0441 738083.1 90
99.0805 1285048.9 157
101.0594 199844.2 24
103.0749 41284.3 5
111.044 155953.8 19
112.1122 50473.5 6
113.0595 71137 8
115.0756 553649.9 67
124.1121 238576.8 29
125.0596 455564.7 55
127.0752 162123.8 19
129.0912 65773.6 8
142.1227 6356939 779
155.0857 80184.7 9
157.0856 45616.2 5
167.0854 163984.9 20
168.0935 93380.4 11
169.1012 269312.4 33
183.1167 182157.6 22
211.112 177331.9 21
//
