ACCESSION: MSBNK-Athens_Univ-AU105406
RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; CE: Ramp 30.5-45.7 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 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]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(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: KEGG
D00140
CH$LINK: LIPIDMAPS
LMPK04000006
CH$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 Ramp 30.5-45.7 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$CHROMATOGRAPHY: RETENTION_TIME 7.403 min
AC$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 231.1494
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 2.10.1
PK$SPLASH: splash10-0a4i-0900010000-151056f2eb6a2c14eb27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0489 C5H7O+ 1 83.0491 -3.43
116.0688 C2H12O5+ 2 116.0679 7.89
116.1067 C6H14NO+ 2 116.107 -2.15
123.0787 C8H11O+ 1 123.0804 -14.34
127.0737 C7H11O2+ 1 127.0754 -13.07
158.1167 C8H16NO2+ 2 158.1176 -5.21
159.1201 C7[13]CH16NO2+ 1 159.1215 -8.85
160.1229 C12H16+ 1 160.1247 -10.66
176.1264 C5H20O6+ 2 176.1254 5.41
233.1538 C15H21O2+ 3 233.1536 0.98
316.2101 C13H32O8+ 7 316.2092 2.95
365.2308 C21H33O5+ 6 365.2323 -3.85
408.2707 C20H40O8+ 7 408.2718 -2.65
522.3419 C29H48NO7+ 6 522.3425 -1.15
523.3463 C28[13]CH48NO7+ 1 523.3464 -0.35
540.3542 C29H50NO8+ 7 540.3531 2
541.356 C28[13]CH50NO8+ 1 541.357 -1.77
558.3639 C26H54O12+ 6 558.361 5.22
559.3659 C25[13]CH54O12+ 1 559.3649 1.89
576.3733 C36H50NO5+ 7 576.3684 8.64
577.3772 C35[13]CH50NO5+ 1 577.3723 8.61
578.3797 C34[13]C2H50NO5+ 1 578.3756 6.99
734.4747 C37H68NO13+ 1 734.4685 8.47
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
83.0489 1640 17
116.0688 1424 15
116.1067 4128 45
123.0787 840 9
127.0737 1692 18
158.1167 91068 999
159.1201 8424 92
160.1229 712 7
176.1264 808 8
233.1538 1140 12
316.2101 1400 15
365.2308 480 5
408.2707 480 5
522.3419 1356 14
523.3463 564 6
540.3542 1680 18
541.356 804 8
558.3639 3432 37
559.3659 1052 11
576.3733 6932 76
577.3772 2340 25
578.3797 768 8
734.4747 828 9
//
