ACCESSION: MSBNK-MSSJ-MSJ02297
RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0a4i-0509000000-6d4a091bcc6073e74d90
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  69.0339 12 [C4H8O-3H]+ 69.033494 0(5.88) OCC(=C)C True
  95.0497 51 [C6H10O-3H]+ 95.049142 0.001(5.87) O1CC=CC(C)C1 True
  97.0653 35 [C7H16-3H]+ 97.101175 0.036(369.59) CCCC(C)CC True
  109.1011 20 [C8H16-3H]+ 109.101175 0(0.68) C=CC(C)CCCC True
  113.0599 118 [C7H16O-3H]+ 113.096094 0.036(320.13) OC(CC)C(C)CC True
  123.1171 28 [C9H18-3H]+ 123.11683 0(2.19) C=CC(C)CC(C)CC True
  145.086 269 [C7H14O3-H]+ 145.085926 0(0.51) OC1C(OCCC1OC)C True
  151.1118 22 [C10H18O-3H]+ 151.111749 0(0.34) O1CC=CC(C)C1C(C)CC True
  169.1228 83 [C10H18O2-H]+ 169.122303 0(2.94) OC1OC(C(C=C1)C)C(C)CC True
  193.1588 108 [C12H20O2-3H]+ 193.122308 0.036(188.92) O1CCCCC12OC(CC)C(C=C2)C True
  199.1125 30 [C10H14O4+H]+ 199.096479 0.016(80.46) O=CC1C=C(C)C(O)C2OCCC12O True
  245.1176 59 [C12H24O5-3H]+ 245.138345 0.021(84.63) OC1C(OC(OC(COC)CC)CC1OC)C True
  305.2101 999 [C14H26O7-H]+ 305.159473 0.051(165.88) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True
  549.3217 61 [C34H50O6-5H]+ 549.321044 0.001(1.19) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.0339 1.2044 12
  95.0497 5.1417 51
  97.0653 3.5143 35
  109.1011 1.9523 20
  113.0599 11.7681 118
  123.1171 2.7845 28
  145.086 26.9621 269
  151.1118 2.2215 22
  169.1228 8.311 83
  193.1588 10.7954 108
  199.1125 2.9933 30
  245.1176 5.8745 59
  305.2101 100 999
  307.2273 13.3954 134
  549.3217 6.1377 61
//