ACCESSION: MSBNK-MSSJ-MSJ02295
RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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: splash10-066r-0105090020-98ab7afde7331fc87606
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
145.0871 36 [C7H14O3-H]+ 145.085926 0.001(8.09) OC1C(OCCC1OC)C True
162.1136 35 [C7H14O3-2H+NH4]+ 162.111926 0.002(10.32) OC1C(OCCC1OC)C True
193.1598 72 [C12H20O2-3H]+ 193.122308 0.037(194.1) O1CCCCC12OC(CC)C(C=C2)C True
199.1127 49 [C11H18O3+H]+ 199.132872 0.02(101.31) OC1CC(OC2(OCC(C=C2)C)C1)C True
257.1397 54 [C14H24O4+H]+ 257.174726 0.035(136.22) O=COC1CC(OC(OCC(C)CC)(C=C)C1)C True
305.2108 508 [C14H26O7-H]+ 305.159473 0.051(168.17) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True
307.2271 299 [C14H26O7+H]+ 307.175123 0.052(169.18) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True
549.3196 60 [C34H50O6-5H]+ 549.321044 0.001(2.63) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True
565.3162 172 [C34H50O7-5H]+ 565.315978 0(0.39) O=C1OC2CC(OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True
567.3302 999 [C34H48O7-H]+ 567.331653 0.001(2.56) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True
711.4107 88 [C41H60O10-H]+ 711.410267 0(0.61) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)CC(OC)C4)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C True
873.4988 275 [C48H72O14+H]+ 873.499464 0.001(0.76) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
145.0871 3.5735 36
162.1136 3.4775 35
193.1598 7.2206 72
199.1127 4.8707 49
257.1397 5.4245 54
305.2108 50.8363 508
307.2271 29.9271 299
549.3196 5.9933 60
565.3162 17.1811 172
567.3302 100 999
711.4107 8.8503 88
873.4988 27.5628 275
//
