ACCESSION: MSBNK-Eawag-EQ333202
RECORD_TITLE: Hydrocodone; 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 3332
CH$NAME: Hydrocodone
CH$NAME: (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H21NO3
CH$EXACT_MASS: 299.15214
CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4
CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
CH$LINK: CAS
50678-79-0
CH$LINK: KEGG
D08045
CH$LINK: PUBCHEM
CID:5284569
CH$LINK: INCHIKEY
LLPOLZWFYMWNKH-CMKMFDCUSA-N
CH$LINK: CHEMSPIDER
4447623
CH$LINK: COMPTOX
DTXSID8023131
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 300.1595
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1594
MS$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$SPLASH: splash10-0udi-0009000000-9b129b5d29df52345272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.94
183.0805 C13H11O+ 1 183.0804 0.1
185.0593 C12H9O2+ 1 185.0597 -2.3
199.0752 C13H11O2+ 1 199.0754 -0.88
211.0751 C14H11O2+ 1 211.0754 -1.45
213.0909 C14H13O2+ 1 213.091 -0.26
225.0914 C15H13O2+ 1 225.091 1.93
241.0858 C15H13O3+ 1 241.0859 -0.33
243.1015 C15H15O3+ 1 243.1016 -0.21
257.1174 C16H17O3+ 1 257.1172 0.7
269.1176 C17H17O3+ 1 269.1172 1.45
285.1356 C17H19NO3+ 1 285.1359 -1.38
300.1593 C18H22NO3+ 1 300.1594 -0.53
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
58.0652 767067.1 1
183.0805 2457984.5 4
185.0593 683419.8 1
199.0752 15612631 29
211.0751 938782.5 1
213.0909 1857578.9 3
225.0914 1415225.2 2
241.0858 4821944 9
243.1015 7953268 15
257.1174 2763765.8 5
269.1176 847833 1
285.1356 961159.3 1
300.1593 525851168 999
//
