ACCESSION: MSBNK-MSSJ-MSJ02298
RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 50 V
DATE: 2022.03.14
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
CH$NAME: Avermectin B1a
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C48H72O14
CH$EXACT_MASS: 872.49221
CH$SMILES: CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
CH$LINK: CAS
65195-55-3
CH$LINK: CHEMSPIDER
10286553
CH$LINK: INCHIKEY
RRZXIRBKKLTSOM-XPNPUAGNSA-N
CH$LINK: PUBCHEM
CID:6434889
AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 890.52603
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0a4j-1916000000-7faea880066971e96e4e
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
69.0344 49 [C4H8O-3H]+ 69.033494 0.001(13.12) OCC(=C)C True
81.0708 25 [C6H14-5H]+ 81.069877 0.001(11.39) CCCCCC True
85.0298 26 [C5H12O-3H]+ 85.06479 0.035(411.5) OCC(C)CC True
95.0496 144 [C6H10O-3H]+ 95.049142 0(4.82) O1CC=CC(C)C1 True
97.0651 67 [C7H16-3H]+ 97.101175 0.036(371.65) CCCC(C)CC True
105.0706 10 [C5H12O2+H]+ 105.091009 0.02(194.24) OC(COC)CC True
107.0862 18 [C8H16-5H]+ 107.085525 0.001(6.31) C=CC(C)CCCC True
109.0656 28 [C7H12O-3H]+ 109.06479 0.001(7.43) O1CC(C=CC1C)C True
109.1019 88 [C8H16-3H]+ 109.101175 0.001(6.65) C=CC(C)CCCC True
113.0604 282 [C7H16O-3H]+ 113.096094 0.036(315.7) OC(CC)C(C)CC True
121.0664 14 [C5H12O3+H]+ 121.08592 0.02(161.24) OC(C)C(O)COC True
121.1014 31 [C5H12O3+H]+ 121.08592 0.015(127.82) OC(C)C(O)COC True
123.1169 114 [C9H18-3H]+ 123.11683 0(0.57) C=CC(C)CC(C)CC True
127.0762 36 [C7H12O2-H]+ 127.075351 0.001(6.68) OC1(OCC(C=C1)C)C True
137.0965 30 [C9H16O-3H]+ 137.096094 0(2.96) O1C(C=CC(C)C1CC)C True
145.0864 427 [C7H14O3-H]+ 145.085926 0(3.27) OC1C(OCCC1OC)C True
151.1123 90 [C10H18O-3H]+ 151.111749 0.001(3.65) O1CC=CC(C)C1C(C)CC True
169.1231 173 [C10H18O2-H]+ 169.122303 0.001(4.71) OC1OC(C(C=C1)C)C(C)CC True
193.1596 132 [C12H20O2-3H]+ 193.122308 0.037(193.06) O1CCCCC12OC(CC)C(C=C2)C True
199.1133 40 [C10H14O4+H]+ 199.096479 0.017(84.48) O=CC1C=C(C)C(O)C2OCCC12O True
215.1066 16 [C10H14O5+H]+ 215.091398 0.015(70.67) O=C(O)C1C=C(C)C(O)C2OCCC12O True
221.1545 35 [C14H24O2-3H]+ 221.153604 0.001(4.05) O1CCCCC12OC(C(C=C2)C)C(C)CC True
245.1183 96 [C12H24O5-3H]+ 245.138345 0.02(81.78) OC1C(OC(OC(COC)CC)CC1OC)C True
261.1136 23 [C15H20O4-3H]+ 261.112146 0.001(5.57) O=CC1C=C(C)C(O)C2OCC(=CC=CCC)C12O True
287.2025 35 [C14H21O5+NH4]+ 287.172162 0.03(105.63) O=C(OC(C)C)[CH]C=C(C)C(O)C1OCC(=C)C1O True
305.2108 999 [C14H26O7-H]+ 305.159473 0.051(168.17) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True
549.3188 50 [C34H50O6-5H]+ 549.321044 0.002(4.09) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
69.0344 4.9325 49
81.0708 2.5077 25
85.0298 2.6132 26
95.0496 14.3789 144
97.0651 6.6744 67
105.0706 1.0267 10
107.0862 1.7697 18
109.0656 2.7848 28
109.1019 8.8381 88
113.0604 28.1834 282
121.0664 1.3709 14
121.1014 3.0783 31
123.1169 11.3756 114
127.0762 3.6077 36
137.0965 3.0464 30
145.0864 42.7629 427
151.1123 9.0155 90
169.1231 17.3612 173
193.1596 13.174 132
199.1133 4.0161 40
215.1066 1.5945 16
221.1545 3.4878 35
245.1183 9.6272 96
261.1136 2.2897 23
287.2025 3.4985 35
305.2108 100 999
307.2273 5.5667 56
549.3188 5.0101 50
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