ACCESSION: MSBNK-Eawag-EQ01132407
RECORD_TITLE: Spinetoram J; 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 11324
CH$NAME: Spinetoram J
CH$NAME: 13-{[5-(Dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,4,5,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-octadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-3-O-ethyl-2,4-di-O-methylhexopyranoside
CH$NAME: 15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C42H69NO10
CH$EXACT_MASS: 747.4921
CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5C(C(C(C(O5)C)OC)OCC)OC)C)OC6CCC(C(O6)C)N(C)C
CH$IUPAC: InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3
CH$LINK: PUBCHEM
CID:73462741
CH$LINK: INCHIKEY
GOENIMGKWNZVDA-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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-784
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.060 min
MS$FOCUSED_ION: BASE_PEAK 748.4992
MS$FOCUSED_ION: PRECURSOR_M/Z 748.4994
MS$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: splash10-004j-9500000000-e9318decc1557f7fa6d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.72
81.0334 C5H5O+ 1 81.0335 -0.7
81.0698 C6H9+ 1 81.0699 -0.42
82.0415 C5H6O+ 1 82.0413 2.33
83.0494 C5H7O+ 1 83.0491 2.98
84.0808 C5H10N+ 1 84.0808 -0.27
85.0887 C5H11N+ 1 85.0886 1.38
87.0441 C4H7O2+ 1 87.0441 0.95
91.0541 C7H7+ 1 91.0542 -1.21
95.0488 C6H7O+ 1 95.0491 -3.5
97.0648 C6H9O+ 1 97.0648 0.54
98.0963 C6H12N+ 1 98.0964 -0.82
105.0697 C8H9+ 1 105.0699 -1.89
115.0541 C9H7+ 1 115.0542 -1.47
116.0623 C9H8+ 1 116.0621 1.92
117.07 C9H9+ 1 117.0699 1.02
127.0542 C10H7+ 1 127.0542 0.04
128.062 C10H8+ 1 128.0621 -0.25
129.0697 C10H9+ 1 129.0699 -1.43
142.0779 C11H10+ 1 142.0777 1.29
153.0694 C12H9+ 1 153.0699 -2.95
155.0858 C12H11+ 1 155.0855 1.84
157.1007 C12H13+ 1 157.1012 -3.1
165.0698 C13H9+ 1 165.0699 -0.7
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
79.0542 2850822.8 506
81.0334 290895.9 51
81.0698 671874.6 119
82.0415 475782.6 84
83.0494 390885.7 69
84.0808 1431763 254
85.0887 1211364.9 215
87.0441 620342.9 110
91.0541 2762085 491
95.0488 884109.9 157
97.0648 511708.4 90
98.0963 5618503 999
105.0697 318986.3 56
115.0541 1584600.5 281
116.0623 427540.6 76
117.07 843881.5 150
127.0542 330430.1 58
128.062 2693431 478
129.0697 2246393.5 399
142.0779 755951.2 134
153.0694 385761.9 68
155.0858 381064.8 67
157.1007 314166.9 55
165.0698 487936.1 86
//
