ACCESSION: EA018703
RECORD_TITLE: Tylosin; LC-ESI-ITFT; MS2; 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  58.065 1 C3H8N+ 58.0651 -1.65
  83.0491 1 C5H7O+ 83.0491 -0.62
  88.0756 1 C4H10NO+ 88.0757 -0.8
  98.0965 1 C6H12N+ 98.0964 0.45
  100.0753 1 C5H10NO+ 100.0757 -4.1
  101.0596 1 C5H9O2+ 101.0597 -1.44
  116.0708 1 C5H10NO2+ 116.0706 2.02
  127.0756 1 C7H11O2+ 127.0754 2.23
  132.1017 1 C6H14NO2+ 132.1019 -1.25
  145.0858 1 C7H13O3+ 145.0859 -1.04
  156.1018 1 C8H14NO2+ 156.1019 -0.67
  174.1124 1 C8H16NO3+ 174.1125 -0.63
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.065 3484.4 12
  83.0491 31434.7 116
  88.0756 11491.9 42
  98.0965 11567.3 42
  100.0753 5214.9 19
  101.0596 22613.1 83
  116.0708 4273.1 15
  127.0756 11476.6 42
  132.1017 23844.7 88
  145.0858 4735.1 17
  156.1018 25346.9 93
  174.1124 269643.8 999
