ACCESSION: MSBNK-Athens_Univ-AU263606
RECORD_TITLE: Emamectin B1a; LC-ESI-QTOF; MS2; CE: Ramp 33.6-50.5 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2636
CH$NAME: Emamectin B1a
CH$NAME: Emamectin
CH$NAME: (1`R,2R,3S,4`S,6S,8`R,10`E,12`S,13`S,14`E,16`E,20`R,21`R,24`S)-2-[(2S)-butan-2-yl]-21`,24`-dihydroxy-12`-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11`,13`,22`-tetramethylspiro[2,3-dihydropyran-6,6`-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2`-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C49H75NO13
CH$EXACT_MASS: 885.5238415
CH$SMILES: CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1
CH$LINK: CHEBI
39231
CH$LINK: PUBCHEM
CID:11549937
CH$LINK: INCHIKEY
CXEGAUYXQAKHKJ-NSBHKLITSA-N
CH$LINK: CHEMSPIDER
16738622
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 33.6-50.5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.188 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 886.5314
MS$FOCUSED_ION: PRECURSOR_M/Z 886.5311
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a4i-1900000010-a103edb322256ca9b53a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0645 C3H8N+ 1 58.0651 -10.14
82.065 C5H8N+ 1 82.0651 -1.41
83.0681 C4[13]CH8N+ 1 83.069 -11.29
126.091 C7H12NO+ 2 126.0913 -2.5
158.1166 C8H16NO2+ 2 158.1176 -6.09
159.1199 C7[13]CH16NO2+ 1 159.1215 -9.88
160.1221 C8H16NO[18]O+ 1 160.1223 -1.73
193.1574 C13H21O+ 1 193.1587 -6.56
221.153 C14H21O2+ 1 221.1536 -2.65
226.1433 C12H20NO3+ 3 226.1438 -1.95
270.1694 C14H24NO4+ 4 270.17 -2.33
302.1959 C15H28NO5+ 6 302.1962 -1.01
303.199 C14[13]CH28NO5+ 1 303.2001 -3.69
886.5352 C49H76NO13+ 1 886.5311 4.65
887.5372 C48[13]CH76NO13+ 1 887.535 2.48
888.539 C47[13]C2H76NO13+ 1 888.5384 0.69
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
58.0645 16536 21
82.065 77916 101
83.0681 5004 6
126.091 42752 55
158.1166 766144 999
159.1199 68228 88
160.1221 4292 5
193.1574 3876 5
221.153 8028 10
226.1433 6988 9
270.1694 10328 13
302.1959 45180 58
303.199 7492 9
886.5352 84532 110
887.5372 47992 62
888.539 15704 20
//
