ACCESSION: MSBNK-Eawag-EQ01132507
RECORD_TITLE: Spinetoram L; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0udj-8900000000-33d91fb45259b748c7b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0338 C5H5O+ 1 81.0335 3.35
81.0701 C6H9+ 1 81.0699 2.3
82.0416 C5H6O+ 1 82.0413 3.07
83.0493 C5H7O+ 1 83.0491 2.24
84.0809 C5H10N+ 1 84.0808 1.36
85.0886 C5H11N+ 1 85.0886 0.12
87.0441 C4H7O2+ 1 87.0441 0.42
91.0545 C7H7+ 1 91.0542 2.73
95.0492 C6H7O+ 1 95.0491 0.84
97.0651 C6H9O+ 1 97.0648 2.74
98.0965 C6H12N+ 1 98.0964 0.74
115.0545 C9H7+ 1 115.0542 2.11
128.0621 C10H8+ 1 128.0621 0.46
129.0699 C10H9+ 1 129.0699 0.47
141.07 C11H9+ 1 141.0699 0.87
142.0783 C11H10+ 1 142.0777 3.97
152.0621 C12H8+ 1 152.0621 0.54
153.0701 C12H9+ 1 153.0699 1.24
154.077 C12H10+ 1 154.0777 -4.3
155.0862 C12H11+ 1 155.0855 4.5
165.0701 C13H9+ 1 165.0699 1.06
166.0776 C13H10+ 1 166.0777 -0.58
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
81.0338 66702.3 60
81.0701 80107.9 72
82.0416 111869.9 101
83.0493 82634.3 75
84.0809 275967.5 250
85.0886 204176.9 185
87.0441 95982 87
91.0545 142344.6 129
95.0492 89374.3 81
97.0651 115307.6 104
98.0965 1098990.9 999
115.0545 138604.5 125
128.0621 344451.2 313
129.0699 60073.8 54
141.07 195666.5 177
142.0783 53840.2 48
152.0621 366478.2 333
153.0701 665871.6 605
154.077 158851.2 144
155.0862 77345.2 70
165.0701 307535.9 279
166.0776 77327.9 70
//
