ACCESSION: MSBNK-Eawag-EQ01132403
RECORD_TITLE: Spinetoram J; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0006-4900000000-b875069bbcd246a3f454
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.34
81.0696 C6H9+ 1 81.0699 -3.91
83.0491 C5H7O+ 1 83.0491 -0.79
83.0853 C6H11+ 1 83.0855 -3
85.0647 C5H9O+ 1 85.0648 -0.53
87.0441 C4H7O2+ 1 87.0441 0.07
95.0489 C6H7O+ 1 95.0491 -2.05
95.0855 C7H11+ 1 95.0855 -0.21
97.0647 C6H9O+ 1 97.0648 -1.03
98.0963 C6H12N+ 1 98.0964 -1.13
99.044 C5H7O2+ 1 99.0441 -1.04
99.0803 C6H11O+ 1 99.0804 -1.2
101.0596 C5H9O2+ 1 101.0597 -0.99
103.0753 C5H11O2+ 1 103.0754 -0.7
111.0439 C6H7O2+ 1 111.0441 -1.7
113.0594 C6H9O2+ 1 113.0597 -2.41
115.0752 C6H11O2+ 1 115.0754 -1.64
124.1117 C8H14N+ 1 124.1121 -3.2
125.0597 C7H9O2+ 1 125.0597 0.25
127.0753 C7H11O2+ 1 127.0754 -0.16
129.0909 C7H13O2+ 1 129.091 -0.8
141.0909 C8H13O2+ 1 141.091 -0.94
142.1225 C8H16NO+ 1 142.1226 -1.2
145.0856 C7H13O3+ 1 145.0859 -2.44
157.0856 C8H13O3+ 1 157.0859 -2.34
157.1013 C12H13+ 1 157.1012 0.88
159.1014 C8H15O3+ 1 159.1016 -1.23
160.1333 C8H18NO2+ 1 160.1332 0.57
171.1015 C9H15O3+ 1 171.1016 -0.54
199.1113 C14H15O+ 1 199.1117 -2.26
203.1065 C13H15O2+ 1 203.1067 -0.98
203.1281 C10H19O4+ 1 203.1278 1.59
217.1216 C14H17O2+ 1 217.1223 -3.16
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
79.0542 1177920.2 15
81.0696 620875.6 7
83.0491 875340.2 11
83.0853 670491.1 8
85.0647 1082267.5 13
87.0441 992531.2 12
95.0489 892860.1 11
95.0855 510569.2 6
97.0647 10107718 129
98.0963 24649148 314
99.044 3704257.8 47
99.0803 7181924 91
101.0596 727834.5 9
103.0753 606687.4 7
111.0439 628647.6 8
113.0594 497318.1 6
115.0752 3895857.2 49
124.1117 1167194.6 14
125.0597 2267639.2 28
127.0753 1937191.1 24
129.0909 474789.4 6
141.0909 345527.4 4
142.1225 78176112 999
145.0856 309497.5 3
157.0856 1692198.5 21
157.1013 1372839.8 17
159.1014 1199885.9 15
160.1333 1678091.4 21
171.1015 524637.7 6
199.1113 397587.9 5
203.1065 1093230.1 13
203.1281 453051 5
217.1216 671090.6 8
//