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MassBank Record: MSBNK-Athens_Univ-AU162309

Codeine; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU162309
RECORD_TITLE: Codeine; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1623

CH$NAME: Codeine
CH$NAME: (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H21NO3
CH$EXACT_MASS: 299.1521435
CH$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$LINK: CHEBI 16714
CH$LINK: KEGG C06174
CH$LINK: PUBCHEM CID:5284371
CH$LINK: INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N
CH$LINK: CHEMSPIDER 4447447
CH$LINK: COMPTOX DTXSID2020341

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.330 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 300.159
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0udi-0349000000-b4131393871d1bf00ed0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0591 C8H9O2+ 1 137.0597 -4.7
  153.0691 C12H9+ 1 153.0699 -5.19
  155.0845 C12H11+ 1 155.0855 -6.72
  159.0793 C11H11O+ 1 159.0804 -7.38
  161.0588 C10H9O2+ 1 161.0597 -5.82
  165.069 C13H9+ 1 165.0699 -5.02
  171.0797 C12H11O+ 1 171.0804 -4.36
  175.0742 C11H11O2+ 1 175.0754 -6.35
  181.0641 C13H9O+ 1 181.0648 -3.85
  182.0704 C13H10O+ 1 182.0726 -11.97
  183.0797 C13H11O+ 1 183.0804 -3.97
  184.0844 C12[13]CH11O+ 1 184.0843 0.17
  185.059 C12H9O2+ 1 185.0597 -3.57
  187.0745 C12H11O2+ 1 187.0754 -4.65
  187.1108 C13H15O+ 1 187.1117 -5.08
  191.0844 C15H11+ 1 191.0855 -5.85
  192.1011 C11H14NO2+ 1 192.1019 -4.34
  193.064 C14H9O+ 1 193.0648 -4.3
  194.071 C14H10O+ 1 194.0726 -8.54
  195.0791 C14H11O+ 1 195.0804 -7.02
  197.0956 C14H13O+ 1 197.0961 -2.65
  198.0666 C13H10O2+ 1 198.0675 -4.53
  199.0748 C13H11O2+ 1 199.0754 -2.83
  200.0803 C12[13]CH11O2+ 1 200.0793 5.39
  201.0896 C13H13O2+ 1 201.091 -7.11
  207.079 C15H11O+ 1 207.0804 -7.09
  209.0587 C14H9O2+ 1 209.0597 -5.02
  209.0951 C15H13O+ 1 209.0961 -4.9
  210.0654 C14H10O2+ 1 210.0675 -10.3
  211.0744 C14H11O2+ 1 211.0754 -4.35
  212.0816 C14H12O2+ 1 212.0832 -7.43
  213.0898 C14H13O2+ 1 213.091 -5.77
  215.1062 C14H15O2+ 1 215.1067 -2.04
  216.1092 C13[13]CH15O2+ 1 216.1106 -6.31
  219.0792 C16H11O+ 1 219.0804 -5.62
  221.0951 C16H13O+ 1 221.0961 -4.6
  223.0749 C15H11O2+ 1 223.0754 -2.27
  225.0904 C15H13O2+ 1 225.091 -2.84
  226.0943 C14[13]CH13O2+ 1 226.0949 -2.88
  241.0854 C15H13O3+ 2 241.0859 -2.28
  242.089 C14[13]CH13O3+ 1 242.0898 -3.23
  243.1012 C15H15O3+ 2 243.1016 -1.61
  244.1045 C14[13]CH15O3+ 1 244.1055 -4.01
  251.1066 C17H15O2+ 1 251.1067 -0.04
  253.1215 C17H17O2+ 1 253.1223 -3.13
  266.1169 C17H16NO2+ 1 266.1176 -2.65
  267.1247 C17H17NO2+ 1 267.1254 -2.44
  282.1482 C18H20NO2+ 1 282.1489 -2.18
  283.1512 C17[13]CH20NO2+ 1 283.1528 -5.54
  300.1596 C18H22NO3+ 1 300.1594 0.45
  301.1628 C17[13]CH22NO3+ 1 301.1633 -1.87
  302.1653 C16[13]C2H22NO3+ 1 302.1667 -4.71
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  137.0591 12676 11
  153.0691 9012 7
  155.0845 16088 13
  159.0793 12388 10
  161.0588 27612 23
  165.069 28944 25
  171.0797 12592 10
  175.0742 13580 11
  181.0641 23084 20
  182.0704 7976 6
  183.0797 59160 51
  184.0844 9396 8
  185.059 8776 7
  187.0745 35408 30
  187.1108 9724 8
  191.0844 11520 9
  192.1011 10260 8
  193.064 28920 25
  194.071 15060 13
  195.0791 7264 6
  197.0956 10428 9
  198.0666 6296 5
  199.0748 77392 67
  200.0803 16180 14
  201.0896 8820 7
  207.079 6204 5
  209.0587 21960 19
  209.0951 8256 7
  210.0654 9220 8
  211.0744 15460 13
  212.0816 8680 7
  213.0898 19712 17
  215.1062 150328 130
  216.1092 22960 19
  219.0792 9232 8
  221.0951 9188 7
  223.0749 12488 10
  225.0904 83692 72
  226.0943 15300 13
  241.0854 39304 34
  242.089 7580 6
  243.1012 101344 87
  244.1045 15488 13
  251.1066 11620 10
  253.1215 8608 7
  266.1169 9852 8
  267.1247 13472 11
  282.1482 52228 45
  283.1512 9728 8
  300.1596 1151132 999
  301.1628 170100 147
  302.1653 15448 13
//

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