ACCESSION: MSBNK-Athens_Univ-AU105408
RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; HILIC; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.344 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$SPLASH: splash10-057i-0300090600-fddec62a635a04bdb177
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.1065 C6H14NO+ 2 116.107 -4.41
  127.0761 C7H11O2+ 1 127.0754 5.59
  158.1178 C8H16NO2+ 2 158.1176 1.51
  159.0998 C8H15O3+ 1 159.1016 -11.05
  159.1211 C7[13]CH16NO2+ 1 159.1215 -2.25
  316.2131 C16H30NO5+ 6 316.2118 3.86
  317.2166 C15[13]CH30NO5+ 1 317.2158 2.59
  325.2036 C21H27NO2+ 4 325.2036 0
  365.232 C21H33O5+ 7 365.2323 -0.77
  383.2406 C21H35O6+ 5 383.2428 -5.71
  401.2513 C21H37O7+ 5 401.2534 -5.25
  500.3219 C26H46NO8+ 8 500.3218 0.27
  522.3427 C29H48NO7+ 7 522.3425 0.38
  523.3503 C29H49NO7+ 7 523.3504 -0.19
  524.3495 C28[13]CH49NO7+ 1 524.3543 -9.15
  538.3365 C29H48NO8+ 6 538.3374 -1.81
  540.3559 C29H50NO8+ 8 540.3531 5.13
  541.3578 C28[13]CH50NO8+ 1 541.357 1.4
  556.3499 C29H50NO9+ 7 556.348 3.38
  558.3668 C29H52NO9+ 7 558.3637 5.59
  559.3697 C26H55O12+ 6 559.3688 1.66
  560.371 C25[13]CH55O12+ 1 560.3727 -3
  574.3611 C29H52NO10+ 7 574.3586 4.4
  575.3652 C28[13]CH52NO10+ 1 575.3625 4.7
  576.377 C29H54NO10+ 7 576.3742 4.73
  577.3797 C26H57O13+ 6 577.3794 0.61
  578.3838 C36H52NO5+ 6 578.384 -0.35
  579.3891 C35[13]CH52NO5+ 1 579.3879 2.09
  698.4533 C37H64NO11+ 2 698.4474 8.52
  699.4518 C36[13]CH64NO11+ 1 699.4513 0.69
  716.4622 C37H66NO12+ 1 716.458 5.86
  717.4645 C37H67NO12+ 1 717.4658 -1.76
  718.469 C36[13]CH67NO12+ 1 718.4697 -1
  732.4569 C37H66NO13+ 1 732.4529 5.46
  733.4618 C36[13]CH66NO13+ 1 733.4568 6.92
  734.4732 C37H68NO13+ 1 734.4685 6.43
  735.4761 C36[13]CH68NO13+ 1 735.4724 5.01
  736.4797 C35[13]C2H68NO13+ 1 736.4758 5.32
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  116.1065 884 13
  127.0761 1356 21
  158.1178 43900 687
  159.0998 480 7
  159.1211 3248 50
  316.2131 5876 92
  317.2166 1164 18
  325.2036 440 6
  365.232 456 7
  383.2406 780 12
  401.2513 372 5
  500.3219 380 5
  522.3427 6856 107
  523.3503 2364 37
  524.3495 724 11
  538.3365 480 7
  540.3559 4276 66
  541.3578 1508 23
  556.3499 408 6
  558.3668 16244 254
  559.3697 5272 82
  560.371 1100 17
  574.3611 7176 112
  575.3652 3172 49
  576.377 63792 999
  577.3797 20368 318
  578.3838 4064 63
  579.3891 600 9
  698.4533 2284 35
  699.4518 800 12
  716.4622 4908 76
  717.4645 2408 37
  718.469 736 11
  732.4569 2928 45
  733.4618 1648 25
  734.4732 60208 942
  735.4761 25996 407
  736.4797 5520 86
//