ACCESSION: EA018704
RECORD_TITLE: Tylosin; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 187
CH$NAME: Tylosin
CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C46H77NO17
CH$EXACT_MASS: 915.5191
CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
CH$LINK: CAS 1401-69-0
CH$LINK: CHEBI 17658
CH$LINK: KEGG C01457
CH$LINK: LIPIDMAPS LMPK04000004
CH$LINK: PUBCHEM CID:5280440
CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N
CH$LINK: CHEMSPIDER 4444097
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 948.5557
MS$FOCUSED_ION: PRECURSOR_M/Z 916.5264
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0649 1 C3H8N+ 58.0651 -3.71
  83.0491 1 C5H7O+ 83.0491 -0.98
  88.0756 1 C4H10NO+ 88.0757 -1.14
  98.0965 1 C6H12N+ 98.0964 0.35
  100.0754 1 C5H10NO+ 100.0757 -2.5
  101.0596 1 C5H9O2+ 101.0597 -1.44
  114.0914 1 C6H12NO+ 114.0913 0.87
  116.0706 1 C5H10NO2+ 116.0706 -0.22
  127.075 1 C7H11O2+ 127.0754 -3.2
  132.1019 1 C6H14NO2+ 132.1019 0.04
  156.1015 1 C8H14NO2+ 156.1019 -2.47
  174.1122 1 C8H16NO3+ 174.1125 -1.43
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.0649 3285.4 68
  83.0491 28910.1 600
  88.0756 24926.7 517
  98.0965 8448.1 175
  100.0754 3734.3 77
  101.0596 7027.1 145
  114.0914 6931.2 143
  116.0706 11712.4 243
  127.075 4587.8 95
  132.1019 9222.1 191
  156.1015 7657.4 159
  174.1122 48108.3 999
