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MassBank Record: MSBNK-Eawag-EA278010

Codeine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA278010
RECORD_TITLE: Codeine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2780

CH$NAME: Codeine
CH$NAME: (5,6)-3-Methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol
CH$NAME: Methylmorphine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H21NO3
CH$EXACT_MASS: 299.1521
CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
CH$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/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
CH$LINK: CAS 76-57-3
CH$LINK: PUBCHEM CID:5284371
CH$LINK: INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N
CH$LINK: CHEMSPIDER 4447447
CH$LINK: COMPTOX DTXSID2020341

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 2.8 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 Spline
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 1.3.1

PK$SPLASH: splash10-0udi-0139000000-be0f9b6eaa028b54ad6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.61
  121.0649 C8H9O+ 1 121.0648 0.82
  137.0597 C8H9O2+ 1 137.0597 -0.41
  155.0855 C12H11+ 1 155.0855 -0.04
  159.0804 C11H11O+ 1 159.0804 -0.57
  161.0597 C10H9O2+ 1 161.0597 -0.35
  162.091 C10H12NO+ 1 162.0913 -1.98
  165.07 C13H9+ 1 165.0699 0.75
  171.0802 C12H11O+ 1 171.0804 -1.64
  174.0675 C11H10O2+ 1 174.0675 -0.01
  175.0753 C11H11O2+ 1 175.0754 -0.21
  179.0942 C10H13NO2+ 1 179.0941 0.61
  181.0648 C13H9O+ 1 181.0648 0.16
  181.1014 C14H13+ 1 181.1012 1.07
  183.0804 C13H11O+ 1 183.0804 -0.12
  185.0601 C12H9O2+ 1 185.0597 1.91
  187.0753 C12H11O2+ 1 187.0754 -0.14
  187.1117 C13H15O+ 1 187.1117 -0.06
  191.0854 C15H11+ 1 191.0855 -0.45
  192.1019 C11H14NO2+ 1 192.1019 0.08
  193.0646 C14H9O+ 1 193.0648 -0.78
  193.1014 C15H13+ 1 193.1012 1.31
  194.0728 C14H10O+ 1 194.0726 0.79
  195.0801 C14H11O+ 1 195.0804 -1.65
  197.096 C14H13O+ 1 197.0961 -0.31
  198.0677 C13H10O2+ 1 198.0675 1.11
  199.0754 C13H11O2+ 1 199.0754 0.02
  200.0832 C13H12O2+ 1 200.0832 0.09
  201.0909 C13H13O2+ 1 201.091 -0.58
  207.0802 C15H11O+ 1 207.0804 -1.36
  209.0597 C14H9O2+ 1 209.0597 -0.27
  209.0958 C15H13O+ 1 209.0961 -1.35
  211.0752 C14H11O2+ 1 211.0754 -0.69
  212.0832 C14H12O2+ 1 212.0832 -0.1
  213.091 C14H13O2+ 1 213.091 -0.22
  215.1066 C14H15O2+ 1 215.1067 -0.31
  219.0803 C16H11O+ 1 219.0804 -0.69
  220.0889 C16H12O+ 1 220.0883 2.83
  221.096 C16H13O+ 1 221.0961 -0.37
  223.0753 C15H11O2+ 1 223.0754 -0.03
  225.0909 C15H13O2+ 1 225.091 -0.25
  236.0834 C16H12O2+ 1 236.0832 0.84
  237.0911 C16H13O2+ 1 237.091 0.44
  238.099 C16H14O2+ 1 238.0988 0.54
  239.1068 C16H15O2+ 1 239.1067 0.48
  241.0859 C15H13O3+ 1 241.0859 -0.13
  241.1224 C16H17O2+ 1 241.1223 0.22
  243.1015 C15H15O3+ 1 243.1016 -0.33
  250.123 C17H16NO+ 1 250.1226 1.28
  251.1066 C17H15O2+ 1 251.1067 -0.18
  253.1224 C17H17O2+ 1 253.1223 0.21
  266.1172 C17H16NO2+ 1 266.1176 -1.45
  267.1252 C17H17NO2+ 1 267.1254 -0.64
  269.1171 C17H17O3+ 1 269.1172 -0.37
  282.1488 C18H20NO2+ 1 282.1489 -0.3
  285.1357 C17H19NO3+ 1 285.1359 -0.72
  300.1593 C18H22NO3+ 1 300.1594 -0.4
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  58.0651 278389.3 9
  121.0649 37424.4 1
  137.0597 132331.8 4
  155.0855 61096.8 2
  159.0804 113480.5 3
  161.0597 336735 11
  162.091 29576.9 1
  165.07 121923.7 4
  171.0802 71003.3 2
  174.0675 32375.3 1
  175.0753 123559.1 4
  179.0942 43245.4 1
  181.0648 173759.9 5
  181.1014 29590.9 1
  183.0804 666341.6 22
  185.0601 57513.8 1
  187.0753 475309.7 16
  187.1117 130737.2 4
  191.0854 116209.2 4
  192.1019 111904.8 3
  193.0646 355202.4 12
  193.1014 52288.3 1
  194.0728 84900.4 2
  195.0801 43057.2 1
  197.096 129875.5 4
  198.0677 37669 1
  199.0754 841112.9 29
  200.0832 93170.7 3
  201.0909 98899.8 3
  207.0802 69432.1 2
  209.0597 201265.9 6
  209.0958 109114.1 3
  211.0752 173683 5
  212.0832 74181.6 2
  213.091 240742.9 8
  215.1066 2799302.1 96
  219.0803 116448.8 4
  220.0889 34319.3 1
  221.096 148327.5 5
  223.0753 123711.4 4
  225.0909 1223083.8 42
  236.0834 70123.9 2
  237.0911 60328.8 2
  238.099 51130.6 1
  239.1068 61532.6 2
  241.0859 531321.7 18
  241.1224 100870.9 3
  243.1015 2308063.1 79
  250.123 39968.1 1
  251.1066 241514.8 8
  253.1224 234075.1 8
  266.1172 107008.5 3
  267.1252 182169.9 6
  269.1171 103437.9 3
  282.1488 899911.6 31
  285.1357 45358 1
  300.1593 28955677.1 999
//

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