ACCESSION: MSBNK-Eawag-EQ01132509
RECORD_TITLE: Spinetoram L; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0uxr-2900000000-7bde985c4aac0d4ba204
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0334 C5H5O+ 1 81.0335 -0.88
  83.0492 C5H7O+ 1 83.0491 0.77
  84.0807 C5H10N+ 1 84.0808 -0.9
  85.0886 C5H11N+ 1 85.0886 0.48
  91.0542 C7H7+ 1 91.0542 -0.29
  98.0965 C6H12N+ 1 98.0964 1.13
  115.0545 C9H7+ 1 115.0542 2.11
  128.0621 C10H8+ 1 128.0621 0.46
  129.0696 C10H9+ 1 129.0699 -2.13
  141.0697 C11H9+ 1 141.0699 -1.08
  152.0622 C12H8+ 1 152.0621 1.24
  153.07 C12H9+ 1 153.0699 0.94
  154.0779 C12H10+ 1 154.0777 1.15
  165.0698 C13H9+ 1 165.0699 -0.33
  166.078 C13H10+ 1 166.0777 2.09
  167.0858 C13H11+ 1 167.0855 1.64
  178.0785 C14H10+ 1 178.0777 4.26
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  81.0334 53018.8 75
  83.0492 66932.2 94
  84.0807 209535.3 296
  85.0886 100271.4 142
  91.0542 149059 211
  98.0965 287382.4 406
  115.0545 289409.6 409
  128.0621 459656.2 650
  129.0696 50604.7 71
  141.0697 183526.2 259
  152.0622 643141 910
  153.07 705415.6 999
  154.0779 68428 96
  165.0698 418399.9 592
  166.078 73298.9 103
  167.0858 118711.4 168
  178.0785 85513.4 121
//