ACCESSION: EA274414
RECORD_TITLE: Morphine; LC-ESI-ITFT; MS2; 35%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2744
CH$NAME: Morphine
CH$NAME: (5alpha,6alpha)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19NO3
CH$EXACT_MASS: 285.1365
CH$SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)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: KEGG C01516
CH$LINK: PUBCHEM CID:5288826
CH$LINK: INCHIKEY BQJCRHHNABKAKU-KBQPJGBKSA-N
CH$LINK: CHEMSPIDER 4450907
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  107.0492 1 C7H7O+ 107.0491 0.83
  117.0698 1 C9H9+ 117.0699 -0.4
  121.0649 1 C8H9O+ 121.0648 0.48
  123.0441 1 C7H7O2+ 123.0441 0.36
  132.0808 1 C9H10N+ 132.0808 0.41
  137.0597 1 C8H9O2+ 137.0597 -0.26
  143.0492 1 C10H7O+ 143.0491 0.2
  144.0811 1 C10H10N+ 144.0808 1.9
  145.0648 1 C10H9O+ 145.0648 0.34
  146.0965 1 C10H12N+ 146.0964 0.23
  147.0441 1 C9H7O2+ 147.0441 0.44
  149.0599 1 C9H9O2+ 149.0597 1.5
  153.0699 1 C12H9+ 153.0699 -0.04
  154.0777 1 C12H10+ 154.0777 0.05
  155.0856 1 C12H11+ 155.0855 0.34
  157.0648 1 C11H9O+ 157.0648 0.25
  158.0966 1 C11H12N+ 158.0964 1.04
  160.0518 1 C10H8O2+ 160.0519 -0.63
  160.0759 1 C10H10NO+ 160.0757 1.5
  161.0599 1 C10H9O2+ 161.0597 0.89
  162.0914 1 C10H12NO+ 162.0913 0.61
  164.107 1 C10H14NO+ 164.107 0.36
  165.07 1 C13H9+ 165.0699 0.63
  166.0863 1 C9H12NO2+ 166.0863 0.33
  169.0647 1 C12H9O+ 169.0648 -0.42
  171.0444 1 C11H7O2+ 171.0441 1.72
  173.0597 1 C11H9O2+ 173.0597 0.2
  173.0962 1 C12H13O+ 173.0961 0.57
  178.0863 1 C10H12NO2+ 178.0863 0.31
  179.0857 1 C14H11+ 179.0855 0.8
  181.0649 1 C13H9O+ 181.0648 0.49
  181.1014 1 C14H13+ 181.1012 1.45
  183.0805 1 C13H11O+ 183.0804 0.43
  185.0598 1 C12H9O2+ 185.0597 0.35
  187.0754 1 C12H11O2+ 187.0754 0.34
  191.0856 1 C15H11+ 191.0855 0.54
  193.0648 1 C14H9O+ 193.0648 0.2
  193.1011 1 C15H13+ 193.1012 -0.19
  195.0807 1 C14H11O+ 195.0804 1.38
  197.096 1 C14H13O+ 197.0961 -0.67
  199.0754 1 C13H11O2+ 199.0754 0.42
  201.0912 1 C13H13O2+ 201.091 1.16
  202.0778 1 C16H10+ 202.0777 0.34
  203.0856 1 C16H11+ 203.0855 0.61
  205.1013 1 C16H13+ 205.1012 0.41
  207.0805 1 C15H11O+ 207.0804 0.43
  208.0881 1 C15H12O+ 208.0883 -0.85
  209.0598 1 C14H9O2+ 209.0597 0.31
  209.0962 1 C15H13O+ 209.0961 0.42
  211.0755 1 C14H11O2+ 211.0754 0.59
  213.0547 1 C13H9O3+ 213.0546 0.37
  213.0912 1 C14H13O2+ 213.091 0.77
  218.0722 1 C16H10O+ 218.0726 -2.09
  219.0805 1 C16H11O+ 219.0804 0.4
  221.0962 1 C16H13O+ 221.0961 0.36
  222.068 1 C15H10O2+ 222.0675 2.16
  223.1118 1 C16H15O+ 223.1117 0.35
  225.091 1 C15H13O2+ 225.091 -0.12
  227.0702 1 C14H11O3+ 227.0703 -0.22
  227.1067 1 C15H15O2+ 227.1067 0.37
  229.0861 1 C14H13O3+ 229.0859 0.96
  237.091 1 C16H13O2+ 237.091 -0.03
  239.1067 1 C16H15O2+ 239.1067 0.02
  240.1383 1 C16H18NO+ 240.1383 -0.04
  243.1013 1 C15H15O3+ 243.1016 -1.15
  250.1227 1 C17H16NO+ 250.1226 0.28
  252.102 1 C16H14NO2+ 252.1019 0.5
  253.1097 1 C16H15NO2+ 253.1097 0
  255.1015 1 C16H15O3+ 255.1016 -0.12
  268.1333 1 C17H18NO2+ 268.1332 0.43
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  107.0492 1498.7 2
  117.0698 1878.4 3
  121.0649 11379.5 19
  123.0441 13553.7 23
  132.0808 1991.4 3
  137.0597 2544.3 4
  143.0492 1675.2 2
  144.0811 2233.2 3
  145.0648 14407.5 24
  146.0965 3014 5
  147.0441 44038.3 75
  149.0599 1985.7 3
  153.0699 4771.4 8
  154.0777 1441.3 2
  155.0856 44568.8 76
  157.0648 5151.3 8
  158.0966 4493.5 7
  160.0518 2153.6 3
  160.0759 1886.9 3
  161.0599 9799.9 16
  162.0914 16596.9 28
  164.107 6041.4 10
  165.07 24170.5 41
  166.0863 19135.2 32
  169.0647 1770.4 3
  171.0444 3605.3 6
  173.0597 68035.8 116
  173.0962 14546 24
  178.0863 29872.7 51
  179.0857 2704.5 4
  181.0649 11618.3 19
  181.1014 2299.4 3
  183.0805 132957.6 227
  185.0598 73636.4 125
  187.0754 9927.6 16
  191.0856 24732.8 42
  193.0648 47246.1 80
  193.1011 12537.1 21
  195.0807 4012 6
  197.096 3977.9 6
  199.0754 20060.7 34
  201.0912 584270.6 999
  202.0778 1536.3 2
  203.0856 7753.4 13
  205.1013 3727.1 6
  207.0805 9688.3 16
  208.0881 3885.5 6
  209.0598 30506.5 52
  209.0962 19197.6 32
  211.0755 189991.9 324
  213.0547 2256.3 3
  213.0912 2402.2 4
  218.0722 1962 3
  219.0805 48115.9 82
  221.0962 35241.7 60
  222.068 1590.4 2
  223.1118 8773.1 15
  225.091 11263.5 19
  227.0702 18789.7 32
  227.1067 8383.7 14
  229.0861 337584.5 577
  237.091 37630.5 64
  239.1067 43691.8 74
  240.1383 3820.5 6
  243.1013 3414.7 5
  250.1227 5305.5 9
  252.102 1322.7 2
  253.1097 2513.1 4
  255.1015 9936.2 16
  268.1333 196022.6 335
