ACCESSION: MSBNK-Eawag-EQ01132502
RECORD_TITLE: Spinetoram L; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0006-1900000000-30ee39b229181cc42ffa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0492 C5H7O+ 1 83.0491 0.13
85.0647 C5H9O+ 1 85.0648 -0.8
87.0442 C4H7O2+ 1 87.0441 2
95.0494 C6H7O+ 1 95.0491 2.52
97.0649 C6H9O+ 1 97.0648 1.09
98.0965 C6H12N+ 1 98.0964 0.35
99.044 C5H7O2+ 1 99.0441 -0.65
99.0804 C6H11O+ 1 99.0804 -0.05
115.0753 C6H11O2+ 1 115.0754 -0.51
124.1121 C8H14N+ 1 124.1121 0.31
125.0598 C7H9O2+ 1 125.0597 0.79
127.0756 C7H11O2+ 1 127.0754 1.64
129.0906 C7H13O2+ 1 129.091 -2.81
142.1227 C8H16NO+ 1 142.1226 0.2
157.0861 C8H13O3+ 1 157.0859 0.86
159.1016 C8H15O3+ 1 159.1016 0.4
160.1331 C8H18NO2+ 1 160.1332 -0.67
171.102 C9H15O3+ 1 171.1016 2.49
203.1282 C10H19O4+ 1 203.1278 1.89
760.4994 C43H70NO10+ 1 760.4994 -0.07
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
83.0492 59873.4 1
85.0647 96656.3 2
87.0442 54441.8 1
95.0494 53484.8 1
97.0649 943206 28
98.0965 1844477.2 55
99.044 421503.7 12
99.0804 855986.4 25
115.0753 480833 14
124.1121 85322.8 2
125.0598 214100.1 6
127.0756 326830.8 9
129.0906 67681.3 2
142.1227 33266654 999
157.0861 584123.5 17
159.1016 537039.4 16
160.1331 547111.5 16
171.102 136897.7 4
203.1282 1198142.9 35
760.4994 432002.2 12
//
