ACCESSION: MSBNK-Eawag-EQ333302
RECORD_TITLE: Dihydrocodeine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3333
CH$NAME: Dihydrocodeine
CH$NAME: (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO3
CH$EXACT_MASS: 301.16779
CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O
CH$IUPAC: InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
CH$LINK: KEGG
D07831
CH$LINK: PUBCHEM
CID:5284543
CH$LINK: INCHIKEY
RBOXVHNMENFORY-DNJOTXNNSA-N
CH$LINK: CHEMSPIDER
4447600
CH$LINK: COMPTOX
DTXSID5022936
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 2.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 302.1753
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-0009000000-6826eb02e5bf4f87fde7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
195.0805 C14H11O+ 1 195.0804 0.56
199.0753 C13H11O2+ 1 199.0754 -0.18
199.1116 C14H15O+ 1 199.1117 -0.51
201.091 C13H13O2+ 1 201.091 -0.23
213.0912 C14H13O2+ 1 213.091 0.96
217.1224 C14H17O2+ 1 217.1223 0.25
227.1068 C15H15O2+ 1 227.1067 0.59
243.1016 C15H15O3+ 1 243.1016 0.16
245.1174 C15H17O3+ 1 245.1172 0.89
284.1652 C18H22NO2+ 1 284.1645 2.59
287.151 C17H21NO3+ 1 287.1516 -2.11
302.1751 C18H24NO3+ 1 302.1751 0.2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
195.0805 1463378.2 2
199.0753 2885089.8 5
199.1116 602406.4 1
201.091 3738286.5 7
213.0912 1413111.2 2
217.1224 1169721.8 2
227.1068 4484307 8
243.1016 2292424.8 4
245.1174 11289871 22
284.1652 796765.5 1
287.151 512044.4 1
302.1751 501906656 999
//
