ACCESSION: MSBNK-Eawag-EQ01132508
RECORD_TITLE: Spinetoram L; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-0uxr-2900000000-4f441b6bd6360e831517
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0336 C5H5O+ 1 81.0335 0.9
82.0415 C5H6O+ 1 82.0413 2.14
84.081 C5H10N+ 1 84.0808 2.45
85.0888 C5H11N+ 1 85.0886 2.27
91.0543 C7H7+ 1 91.0542 1.3
95.0492 C6H7O+ 1 95.0491 1.08
98.0965 C6H12N+ 1 98.0964 1.05
115.0544 C9H7+ 1 115.0542 1.51
127.0546 C10H7+ 1 127.0542 2.75
128.0622 C10H8+ 1 128.0621 0.94
129.07 C10H9+ 1 129.0699 1.18
141.0698 C11H9+ 1 141.0699 -0.43
152.0621 C12H8+ 1 152.0621 0.54
153.0701 C12H9+ 1 153.0699 1.54
154.0781 C12H10+ 1 154.0777 2.54
165.0701 C13H9+ 1 165.0699 1.15
167.0856 C13H11+ 1 167.0855 0.18
178.0778 C14H10+ 1 178.0777 0.75
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
81.0336 78128.1 103
82.0415 52586.9 69
84.081 245643.6 326
85.0888 88334.9 117
91.0543 146520.2 194
95.0492 57425.4 76
98.0965 359335.2 477
115.0544 283727.8 377
127.0546 81431 108
128.0622 445858.7 593
129.07 59691.5 79
141.0698 190444.1 253
152.0621 573926.3 763
153.0701 751054.1 999
154.0781 57744.9 76
165.0701 462425.9 615
167.0856 127573.3 169
178.0778 77908.8 103
//
