ACCESSION: MSBNK-Athens_Univ-AU158003
RECORD_TITLE: Morphine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.718 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 286.1462
MS$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$SPLASH: splash10-000i-0290000000-5066e10cd96a2c376676
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0446 C7H7O2+ 1 123.0441 4.79
  145.0654 C10H9O+ 1 145.0648 4.31
  147.0448 C9H7O2+ 1 147.0441 4.86
  153.0707 C12H9+ 1 153.0699 5.6
  155.0863 C12H11+ 1 155.0855 4.75
  157.0657 C11H9O+ 1 157.0648 6.06
  161.06 C10H9O2+ 1 161.0597 1.81
  165.0708 C13H9+ 1 165.0699 5.33
  166.0767 C12[13]CH9+ 1 166.0738 17.31
  169.0655 C12H9O+ 1 169.0648 3.9
  173.0606 C11H9O2+ 1 173.0597 5.33
  173.0969 C12H13O+ 1 173.0961 4.68
  178.0869 C10H12NO2+ 1 178.0863 3.76
  181.0656 C13H9O+ 1 181.0648 4.46
  181.1026 C14H13+ 1 181.1012 7.7
  182.0698 C12[13]CH9O+ 1 182.0687 6.31
  183.0813 C13H11O+ 1 183.0804 4.77
  184.0845 C12[13]CH11O+ 1 184.0843 1.03
  185.0609 C12H9O2+ 1 185.0597 6.43
  186.065 C11[13]CH9O2+ 1 186.0636 7.56
  187.0754 C12H11O2+ 1 187.0754 0.37
  191.0864 C15H11+ 1 191.0855 4.48
  193.0658 C14H9O+ 1 193.0648 5.34
  194.0722 C13[13]CH9O+ 1 194.0687 17.9
  199.0765 C13H11O2+ 1 199.0754 5.75
  201.0923 C13H13O2+ 1 201.091 6.32
  202.0954 C12[13]CH13O2+ 1 202.0949 2.26
  207.0825 C15H11O+ 1 207.0804 9.87
  209.0611 C14H9O2+ 1 209.0597 6.71
  209.0972 C15H13O+ 1 209.0961 5.21
  210.0645 C13[13]CH9O2+ 1 210.0636 4.38
  211.0769 C14H11O2+ 1 211.0754 7.41
  212.0805 C13[13]CH11O2+ 1 212.0793 5.76
  219.0813 C16H11O+ 1 219.0804 3.82
  221.0968 C16H13O+ 1 221.0961 3.26
  227.0718 C17H9N+ 2 227.073 -4.91
  227.1076 C15H15O2+ 1 227.1067 4.12
  229.0875 C17H11N+ 2 229.0886 -4.86
  230.0905 C16[13]CH11N+ 1 230.0925 -8.55
  237.0927 C16H13O2+ 1 237.091 7.15
  239.1082 C16H15O2+ 1 239.1067 6.64
  268.1347 C17H18NO2+ 1 268.1332 5.45
  269.1388 C16[13]CH18NO2+ 1 269.1371 6.18
  286.1464 C17H20NO3+ 1 286.1438 9.11
  287.1492 C16[13]CH20NO3+ 1 287.1477 5.45
  288.1512 C15[13]C2H20NO3+ 1 288.151 0.72
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  123.0446 3484 5
  145.0654 8256 13
  147.0448 14016 22
  153.0707 8676 14
  155.0863 16524 26
  157.0657 10092 16
  161.06 3500 5
  165.0708 18420 29
  166.0767 3432 5
  169.0655 3104 5
  173.0606 21828 35
  173.0969 5860 9
  178.0869 5760 9
  181.0656 19200 31
  181.1026 3400 5
  182.0698 3560 5
  183.0813 31124 50
  184.0845 4824 7
  185.0609 39008 63
  186.065 6576 10
  187.0754 5488 8
  191.0864 12824 20
  193.0658 14232 23
  194.0722 3284 5
  199.0765 13448 21
  201.0923 79188 128
  202.0954 10100 16
  207.0825 3436 5
  209.0611 22728 36
  209.0972 7728 12
  210.0645 4684 7
  211.0769 38796 62
  212.0805 5156 8
  219.0813 9152 14
  221.0968 5636 9
  227.0718 20088 32
  227.1076 3872 6
  229.0875 56424 91
  230.0905 8056 13
  237.0927 8884 14
  239.1082 5904 9
  268.1347 17556 28
  269.1388 4040 6
  286.1464 617932 999
  287.1492 87864 142
  288.1512 8652 13
//