ACCESSION: MSBNK-Athens_Univ-AU105407
RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1054
CH$NAME: Erythromycin
CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C37H67NO13
CH$EXACT_MASS: 733.4612412
CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
CH$LINK: CAS
114-07-8
CH$LINK: CHEBI
42355
CH$LINK: PUBCHEM
CID:12560
CH$LINK: INCHIKEY
ULGZDMOVFRHVEP-RWJQBGPGSA-N
CH$LINK: CHEMSPIDER
12041
CH$LINK: COMPTOX
DTXSID4022991
AC$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 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.331 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 301.2862
MS$FOCUSED_ION: PRECURSOR_M/Z 734.4685
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-001i-0000000900-4c747f3af41f47a39295
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
158.1172 C8H16NO2+ 2 158.1176 -2.39
522.346 C22H52NO12+ 8 522.3484 -4.68
558.368 C37H50O4+ 7 558.3704 -4.24
559.3713 C36[13]CH50O4+ 1 559.3743 -5.22
574.3614 C29H52NO10+ 7 574.3586 4.93
576.3776 C37H52O5+ 7 576.3809 -5.78
577.3827 C36[13]CH52O5+ 1 577.3848 -3.74
716.464 C37H66NO12+ 1 716.458 8.44
717.4698 C36[13]CH66NO12+ 1 717.4619 11.1
732.4568 C37H66NO13+ 1 732.4529 5.4
733.4612 C36[13]CH66NO13+ 1 733.4568 6
734.4727 C37H68NO13+ 1 734.4685 5.63
735.4763 C36[13]CH68NO13+ 1 735.4724 5.29
736.4781 C35[13]C2H68NO13+ 1 736.4758 3.11
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
158.1172 2616 24
522.346 884 8
558.368 2416 22
559.3713 624 5
574.3614 1524 13
576.3776 6636 60
577.3827 1880 17
716.464 1420 13
717.4698 604 5
732.4568 5512 50
733.4612 3628 33
734.4727 108860 999
735.4763 47800 438
736.4781 10812 99
//
