ACCESSION: MSBNK-Athens_Univ-AU105409
RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 301.2865
MS$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$SPLASH: splash10-0a4i-0900050000-384be6aea77691ca18d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0717 C5H10NO2+ 1 116.0706 9.3
  116.1073 C6H14NO+ 1 116.107 2.95
  127.0758 C7H11O2+ 1 127.0754 3.82
  158.1181 C8H16NO2+ 2 158.1176 3.71
  159.1012 C8H15O3+ 2 159.1016 -2.28
  159.121 C5H19O5+ 1 159.1227 -10.71
  160.124 C4[13]CH19O5+ 1 160.1266 -16.16
  176.1298 C8H18NO3+ 3 176.1281 9.53
  233.1538 C15H21O2+ 3 233.1536 0.63
  316.2134 C16H30NO5+ 6 316.2118 4.96
  365.2342 C24H31NO2+ 5 365.2349 -1.97
  383.2435 C21H35O6+ 6 383.2428 1.68
  408.2795 C16H42NO10+ 7 408.2803 -1.96
  500.3236 C26H46NO8+ 8 500.3218 3.6
  522.345 C29H48NO7+ 8 522.3425 4.74
  523.3491 C28[13]CH48NO7+ 1 523.3464 5.16
  540.3564 C22H54NO13+ 8 540.359 -4.74
  541.3602 C21[13]CH54NO13+ 1 541.3629 -4.88
  556.3482 C29H50NO9+ 6 556.348 0.36
  558.3673 C37H50O4+ 7 558.3704 -5.48
  559.3707 C29H53NO9+ 6 559.3715 -1.49
  560.3804 C28[13]CH53NO9+ 1 560.3754 8.89
  574.3626 C37H50O5+ 7 574.3653 -4.73
  575.3683 C36[13]CH50O5+ 1 575.3692 -1.56
  576.3779 C37H52O5+ 7 576.3809 -5.23
  577.3809 C29H55NO10+ 7 577.382 -1.91
  578.3836 C28[13]CH55NO10+ 1 578.386 -4.04
  716.4674 C37H66NO12+ 1 716.458 13.14
  734.4719 C37H68NO13+ 1 734.4685 4.55
  735.4785 C36[13]CH68NO13+ 1 735.4724 8.32
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  116.0717 1800 8
  116.1073 4840 21
  127.0758 6076 27
  158.1181 224072 999
  159.1012 1372 6
  159.121 17836 79
  160.124 1156 5
  176.1298 1520 6
  233.1538 1152 5
  316.2134 3496 15
  365.2342 1224 5
  383.2435 1536 6
  408.2795 1492 6
  500.3236 1484 6
  522.345 10384 46
  523.3491 3552 15
  540.3564 7908 35
  541.3602 2844 12
  556.3482 1188 5
  558.3673 16360 72
  559.3707 6336 28
  560.3804 1192 5
  574.3626 6392 28
  575.3683 2644 11
  576.3779 68340 304
  577.3809 24228 108
  578.3836 4832 21
  716.4674 1208 5
  734.4719 6340 28
  735.4785 2988 13
//