ACCESSION: EA274401
RECORD_TITLE: Morphine; LC-ESI-ITFT; MS2; 35%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  121.0648 1 C8H9O+ 121.0648 -0.01
  123.0441 1 C7H7O2+ 123.0441 0.36
  141.0698 1 C11H9+ 141.0699 -0.69
  145.0648 1 C10H9O+ 145.0648 -0.01
  146.0965 1 C10H12N+ 146.0964 0.44
  147.044 1 C9H7O2+ 147.0441 -0.11
  153.0704 1 C12H9+ 153.0699 3.61
  155.0856 1 C12H11+ 155.0855 0.67
  157.0641 1 C11H9O+ 157.0648 -4.66
  158.0969 1 C11H12N+ 158.0964 3.06
  161.0597 1 C10H9O2+ 161.0597 -0.16
  162.0914 1 C10H12NO+ 162.0913 0.61
  164.1065 1 C10H14NO+ 164.107 -2.81
  165.0707 1 C13H9+ 165.0699 4.99
  166.0864 1 C9H12NO2+ 166.0863 1.11
  171.0442 1 C11H7O2+ 171.0441 0.67
  173.0598 1 C11H9O2+ 173.0597 0.43
  173.0962 1 C12H13O+ 173.0961 0.4
  178.0863 1 C10H12NO2+ 178.0863 0.03
  179.086 1 C14H11+ 179.0855 2.81
  181.0648 1 C13H9O+ 181.0648 0.1
  181.1012 1 C14H13+ 181.1012 -0.09
  183.0805 1 C13H11O+ 183.0804 0.48
  185.0598 1 C12H9O2+ 185.0597 0.56
  187.0753 1 C12H11O2+ 187.0754 -0.51
  191.0855 1 C15H11+ 191.0855 0.02
  193.0648 1 C14H9O+ 193.0648 -0.11
  193.1009 1 C15H13+ 193.1012 -1.28
  195.0805 1 C14H11O+ 195.0804 0.51
  199.0753 1 C13H11O2+ 199.0754 -0.13
  201.0912 1 C13H13O2+ 201.091 0.96
  203.0846 1 C16H11+ 203.0855 -4.71
  205.1003 1 C16H13+ 205.1012 -4.18
  207.0809 1 C15H11O+ 207.0804 2.02
  208.0888 1 C15H12O+ 208.0883 2.66
  209.0599 1 C14H9O2+ 209.0597 0.69
  209.0958 1 C15H13O+ 209.0961 -1.49
  211.0754 1 C14H11O2+ 211.0754 0.02
  219.0805 1 C16H11O+ 219.0804 0.22
  221.0961 1 C16H13O+ 221.0961 0.13
  223.112 1 C16H15O+ 223.1117 1.02
  225.0909 1 C15H13O2+ 225.091 -0.38
  227.0704 1 C14H11O3+ 227.0703 0.61
  227.1066 1 C15H15O2+ 227.1067 -0.25
  229.0861 1 C14H13O3+ 229.0859 0.65
  237.0909 1 C16H13O2+ 237.091 -0.62
  239.1066 1 C16H15O2+ 239.1067 -0.28
  240.1394 1 C16H18NO+ 240.1383 4.45
  243.1007 1 C15H15O3+ 243.1016 -3.42
  250.1218 1 C17H16NO+ 250.1226 -3.44
  255.1013 1 C16H15O3+ 255.1016 -1.14
  268.1332 1 C17H18NO2+ 268.1332 0.06
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  121.0648 18679.6 21
  123.0441 14071.4 16
  141.0698 3534.2 4
  145.0648 17209.7 20
  146.0965 4395.1 5
  147.044 51174.8 59
  153.0704 8388.1 9
  155.0856 61768.3 72
  157.0641 6616.8 7
  158.0969 4366.4 5
  161.0597 15710.4 18
  162.0914 21520.5 25
  164.1065 5684.6 6
  165.0707 41107 47
  166.0864 29655.7 34
  171.0442 4838.4 5
  173.0598 107624.3 125
  173.0962 27530.6 32
  178.0863 40030.7 46
  179.086 5130.8 5
  181.0648 21638.7 25
  181.1012 7306.8 8
  183.0805 172761.8 201
  185.0598 96008.6 112
  187.0753 15641.8 18
  191.0855 36657.3 42
  193.0648 72744.6 84
  193.1009 16272.7 18
  195.0805 8035.5 9
  199.0753 28773.1 33
  201.0912 855728.5 999
  203.0846 8917 10
  205.1003 6333.3 7
  207.0809 16923.9 19
  208.0888 6089 7
  209.0599 47728.7 55
  209.0958 29407.6 34
  211.0754 275521 321
  219.0805 69167.9 80
  221.0961 53306.6 62
  223.112 11968.6 13
  225.0909 19566.8 22
  227.0704 27091.8 31
  227.1066 12737.9 14
  229.0861 446032.9 520
  237.0909 63220.7 73
  239.1066 71199.8 83
  240.1394 7231.6 8
  243.1007 6020 7
  250.1218 6905.3 8
  255.1013 12480.7 14
  268.1332 277245.3 323
