ACCESSION: MSBNK-Eawag-EA274404
RECORD_TITLE: Morphine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 2744

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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 7500
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 1.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.1448
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
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$SPLASH: splash10-000i-0090000000-1980ff8ab9e654f16fe1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.96
  121.0644 C8H9O+ 1 121.0648 -3.07
  123.0447 C7H7O2+ 1 123.0441 4.91
  147.044 C9H7O2+ 1 147.0441 -0.11
  155.0857 C12H11+ 1 155.0855 1.05
  161.0605 C10H9O2+ 1 161.0597 4.81
  165.0701 C13H9+ 1 165.0699 1.41
  173.0599 C11H9O2+ 1 173.0597 1.12
  173.0959 C12H13O+ 1 173.0961 -0.82
  181.0645 C13H9O+ 1 181.0648 -1.44
  183.0806 C13H11O+ 1 183.0804 1.03
  185.0599 C12H9O2+ 1 185.0597 1.05
  191.0859 C15H11+ 1 191.0855 1.85
  193.0648 C14H9O+ 1 193.0648 0.25
  199.0761 C13H11O2+ 1 199.0754 3.89
  201.0911 C13H13O2+ 1 201.091 0.42
  209.0599 C14H9O2+ 1 209.0597 0.98
  209.0959 C15H13O+ 1 209.0961 -1.01
  211.0751 C14H11O2+ 1 211.0754 -1.02
  219.0808 C16H11O+ 1 219.0804 1.87
  221.0952 C16H13O+ 1 221.0961 -4.08
  227.0702 C14H11O3+ 1 227.0703 -0.27
  229.0861 C14H13O3+ 1 229.0859 0.7
  237.0912 C16H13O2+ 1 237.091 0.78
  239.107 C16H15O2+ 1 239.1067 1.4
  255.1013 C16H15O3+ 1 255.1016 -0.87
  268.133 C17H18NO2+ 1 268.1332 -0.69
  286.1439 C17H20NO3+ 1 286.1438 0.31
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.0651 19249.5 9
  121.0644 8069.2 4
  123.0447 4927.8 2
  147.044 13243.6 6
  155.0857 11650.1 5
  161.0605 3490.6 1
  165.0701 7561.5 3
  173.0599 25680.8 12
  173.0959 4342.2 2
  181.0645 7995.4 3
  183.0806 31150.1 15
  185.0599 33349.5 16
  191.0859 6808 3
  193.0648 16301.2 8
  199.0761 8521.5 4
  201.0911 130764.1 65
  209.0599 23351 11
  209.0959 9047.1 4
  211.0751 49793.5 24
  219.0808 7291 3
  221.0952 8861.3 4
  227.0702 23541.9 11
  229.0861 105811.9 52
  237.0912 14968.9 7
  239.107 7295.3 3
  255.1013 4939.4 2
  268.133 41915.1 20
  286.1439 1998694 999
//