ACCESSION: MSBNK-Athens_Univ-AU105410
RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.26
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 40 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 301.2864
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$SPLASH: splash10-0a4i-0900000000-2eb11cf954a1b785f42a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0707 C5H10NO2+ 2 116.0706 0.8
116.1075 C6H14NO+ 1 116.107 4.73
123.0807 C8H11O+ 1 123.0804 2.47
127.0754 C7H11O2+ 1 127.0754 0.14
158.1179 C8H16NO2+ 2 158.1176 2.21
159.1208 C7[13]CH16NO2+ 1 159.1215 -3.83
160.1216 C12H16+ 2 160.1247 -18.94
233.1544 C15H21O2+ 3 233.1536 3.28
408.2747 C23H38NO5+ 8 408.2744 0.66
522.3461 C22H52NO12+ 8 522.3484 -4.41
540.3577 C22H54NO13+ 8 540.359 -2.36
558.365 C29H52NO9+ 7 558.3637 2.49
559.3721 C28[13]CH52NO9+ 1 559.3676 8.13
576.3767 C29H54NO10+ 7 576.3742 4.26
577.3795 C28[13]CH54NO10+ 1 577.3781 2.41
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
116.0707 3948 13
116.1075 5844 20
123.0807 2204 7
127.0754 5996 21
158.1179 282640 999
159.1208 23020 81
160.1216 2216 7
233.1544 4080 14
408.2747 2420 8
522.3461 2692 9
540.3577 1692 5
558.365 3872 13
559.3721 1632 5
576.3767 13360 47
577.3795 5356 18
//
