ACCESSION: MSBNK-Athens_Univ-AU158009
RECORD_TITLE: Morphine; 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 1580

CH$NAME: Morphine
CH$NAME: (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉NO₃
CH$EXACT_MASS: 285.1364935
CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O
CH$IUPAC: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
CH$LINK: CAS 57-27-2
CH$LINK: CHEBI 17303
CH$LINK: CHEMSPIDER 4450907
CH$LINK: COMPTOX DTXSID9023336
CH$LINK: INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N
CH$LINK: KEGG C01516
CH$LINK: PUBCHEM CID:5288826

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 6.581 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$FOCUSED_ION: BASE_PEAK 286.1433
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
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$SPLASH: splash10-000i-0290000000-4b2647974f554e1308b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0432 C7H7O2+ 1 123.0441 -6.96
  145.0639 C10H9O+ 1 145.0648 -6.36
  147.043 C9H7O2+ 1 147.0441 -6.98
  153.0694 C12H9+ 1 153.0699 -3.01
  155.0844 C12H11+ 1 155.0855 -6.98
  156.0877 C11[13]CH11+ 1 156.0894 -11.35
  157.0637 C11H9O+ 1 157.0648 -6.7
  161.0589 C10H9O2+ 1 161.0597 -5.15
  165.0694 C13H9+ 1 165.0699 -2.89
  166.0746 C12[13]CH9+ 1 166.0738 5.14
  169.0631 C12H9O+ 1 169.0648 -10
  171.0436 C11H7O2+ 1 171.0441 -2.85
  171.0792 C12H11O+ 1 171.0804 -7
  173.059 C11H9O2+ 1 173.0597 -4.36
  173.0949 C12H13O+ 1 173.0961 -6.84
  174.0626 C10[13]CH9O2+ 1 174.0636 -5.79
  178.0852 C10H12NO2+ 1 178.0863 -5.66
  179.0859 C14H11+ 1 179.0855 2.13
  181.0642 C13H9O+ 1 181.0648 -3.41
  181.1001 C14H13+ 1 181.1012 -5.75
  182.0674 C12[13]CH9O+ 1 182.0687 -7.38
  183.0792 C13H11O+ 1 183.0804 -6.79
  184.0508 C12H8O2+ 1 184.0519 -5.94
  184.0831 C12[13]CH11O+ 1 184.0843 -6.76
  185.0587 C12H9O2+ 1 185.0597 -5.66
  186.0635 C11[13]CH9O2+ 1 186.0636 -0.49
  187.0744 C12H11O2+ 1 187.0754 -4.96
  191.0845 C15H11+ 1 191.0855 -5.41
  193.064 C14H9O+ 1 193.0648 -4.32
  193.0998 C15H13+ 1 193.1012 -7.11
  194.0702 C14H10O+ 1 194.0726 -12.36
  198.066 C13H10O2+ 1 198.0675 -7.6
  199.0744 C13H11O2+ 1 199.0754 -4.65
  200.0786 C12[13]CH11O2+ 1 200.0793 -3.12
  201.0902 C13H13O2+ 1 201.091 -4.13
  202.0936 C12[13]CH13O2+ 1 202.0949 -6.41
  207.0792 C15H11O+ 1 207.0804 -5.84
  209.0591 C14H9O2+ 1 209.0597 -2.91
  209.0948 C15H13O+ 1 209.0961 -6.11
  210.0634 C13[13]CH9O2+ 1 210.0636 -1.17
  211.0744 C14H11O2+ 1 211.0754 -4.73
  212.0787 C13[13]CH11O2+ 1 212.0793 -2.86
  219.079 C16H11O+ 1 219.0804 -6.8
  221.0951 C16H13O+ 1 221.0961 -4.62
  225.0895 C15H13O2+ 1 225.091 -6.64
  227.069 C14H11O3+ 2 227.0703 -5.78
  227.1053 C15H15O2+ 1 227.1067 -5.97
  228.0725 C13[13]CH11O3+ 1 228.0742 -7.49
  229.0851 C14H13O3+ 2 229.0859 -3.74
  230.0885 C13[13]CH13O3+ 1 230.0898 -5.58
  237.091 C16H13O2+ 1 237.091 0
  239.1059 C16H15O2+ 1 239.1067 -3.25
  268.132 C17H18NO2+ 1 268.1332 -4.34
  269.1362 C16[13]CH18NO2+ 1 269.1371 -3.49
  286.1433 C17H20NO3+ 1 286.1438 -1.6
  287.1465 C16[13]CH20NO3+ 1 287.1477 -4.13
  288.1485 C15[13]C2H20NO3+ 1 288.151 -8.62
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  123.0432 3156 8
  145.0639 5836 15
  147.043 9248 24
  153.0694 7396 19
  155.0844 11516 30
  156.0877 2088 5
  157.0637 8444 22
  161.0589 2332 6
  165.0694 12488 32
  166.0746 2964 7
  169.0631 2092 5
  171.0436 2172 5
  171.0792 2344 6
  173.059 13488 35
  173.0949 4828 12
  174.0626 2564 6
  178.0852 4100 10
  179.0859 2736 7
  181.0642 13932 36
  181.1001 2768 7
  182.0674 2656 6
  183.0792 21676 56
  184.0508 1932 5
  184.0831 2608 6
  185.0587 27284 71
  186.0635 4612 12
  187.0744 4388 11
  191.0845 8960 23
  193.064 8972 23
  193.0998 2152 5
  194.0702 2932 7
  198.066 2124 5
  199.0744 8384 21
  200.0786 1952 5
  201.0902 57412 150
  202.0936 8344 21
  207.0792 2288 5
  209.0591 18760 49
  209.0948 5528 14
  210.0634 3004 7
  211.0744 27368 71
  212.0787 4920 12
  219.079 6544 17
  221.0951 3944 10
  225.0895 2112 5
  227.069 13604 35
  227.1053 2332 6
  228.0725 2696 7
  229.0851 35344 92
  230.0885 6372 16
  237.091 5868 15
  239.1059 4032 10
  268.132 12892 33
  269.1362 3024 7
  286.1433 382016 999
  287.1465 65188 170
  288.1485 5916 15
//