ACCESSION: MSBNK-Eawag-EA274410
RECORD_TITLE: Morphine; 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 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 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 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$SPLASH: splash10-000i-0090000000-4a16648c3e86669f2446
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.07
  121.0649 C8H9O+ 1 121.0648 0.57
  145.0646 C10H9O+ 1 145.0648 -1.11
  147.0439 C9H7O2+ 1 147.0441 -1.06
  155.0856 C12H11+ 1 155.0855 0.54
  162.0915 C10H12NO+ 1 162.0913 1.11
  165.0696 C13H9+ 1 165.0699 -1.8
  173.0599 C11H9O2+ 1 173.0597 0.95
  173.0958 C12H13O+ 1 173.0961 -1.8
  178.0859 C10H12NO2+ 1 178.0863 -1.88
  181.0649 C13H9O+ 1 181.0648 0.49
  183.0805 C13H11O+ 1 183.0804 0.48
  185.0598 C12H9O2+ 1 185.0597 0.56
  187.0755 C12H11O2+ 1 187.0754 0.98
  191.0856 C15H11+ 1 191.0855 0.49
  193.0648 C14H9O+ 1 193.0648 -0.16
  193.1017 C15H13+ 1 193.1012 2.5
  199.0753 C13H11O2+ 1 199.0754 -0.28
  200.083 C13H12O2+ 1 200.0832 -0.75
  201.0911 C13H13O2+ 1 201.091 0.67
  209.0599 C14H9O2+ 1 209.0597 0.69
  209.096 C15H13O+ 1 209.0961 -0.44
  211.0755 C14H11O2+ 1 211.0754 0.54
  219.0804 C16H11O+ 1 219.0804 -0.37
  221.0962 C16H13O+ 1 221.0961 0.45
  227.0703 C14H11O3+ 1 227.0703 0.35
  229.086 C14H13O3+ 1 229.0859 0.43
  237.0913 C16H13O2+ 1 237.091 1.11
  239.1063 C16H15O2+ 1 239.1067 -1.36
  255.1008 C16H15O3+ 1 255.1016 -2.9
  268.1332 C17H18NO2+ 1 268.1332 0.02
  286.1442 C17H20NO3+ 1 286.1438 1.33
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.0651 14245.6 7
  121.0649 4079 2
  145.0646 4089.7 2
  147.0439 7471.4 4
  155.0856 7790.8 4
  162.0915 3607.5 1
  165.0696 6384 3
  173.0599 23319 12
  173.0958 5349.9 2
  178.0859 5524.6 2
  181.0649 7846.4 4
  183.0805 24382.6 13
  185.0598 31931.5 17
  187.0755 4575.5 2
  191.0856 7594.8 4
  193.0648 19770.1 10
  193.1017 3290.9 1
  199.0753 9929.8 5
  200.083 2433.4 1
  201.0911 120187.1 64
  209.0599 20038.2 10
  209.096 4707 2
  211.0755 49682.6 26
  219.0804 11595.9 6
  221.0962 6578.4 3
  227.0703 20490.2 11
  229.086 92804.4 49
  237.0913 13924.2 7
  239.1063 8699 4
  255.1008 5976.4 3
  268.1332 41131.1 22
  286.1442 1859525.4 999
//