ACCESSION: MSBNK-Eawag-EA274414
RECORD_TITLE: Morphine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0ufr-0390000000-bd9670761ff2a7dafc55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0492 C7H7O+ 1 107.0491 0.83
117.0698 C9H9+ 1 117.0699 -0.4
121.0649 C8H9O+ 1 121.0648 0.48
123.0441 C7H7O2+ 1 123.0441 0.36
132.0808 C9H10N+ 1 132.0808 0.41
137.0597 C8H9O2+ 1 137.0597 -0.26
143.0492 C10H7O+ 1 143.0491 0.2
144.0811 C10H10N+ 1 144.0808 1.9
145.0648 C10H9O+ 1 145.0648 0.34
146.0965 C10H12N+ 1 146.0964 0.23
147.0441 C9H7O2+ 1 147.0441 0.44
149.0599 C9H9O2+ 1 149.0597 1.5
153.0699 C12H9+ 1 153.0699 -0.04
154.0777 C12H10+ 1 154.0777 0.05
155.0856 C12H11+ 1 155.0855 0.34
157.0648 C11H9O+ 1 157.0648 0.25
158.0966 C11H12N+ 1 158.0964 1.04
160.0518 C10H8O2+ 1 160.0519 -0.63
160.0759 C10H10NO+ 1 160.0757 1.5
161.0599 C10H9O2+ 1 161.0597 0.89
162.0914 C10H12NO+ 1 162.0913 0.61
164.107 C10H14NO+ 1 164.107 0.36
165.07 C13H9+ 1 165.0699 0.63
166.0863 C9H12NO2+ 1 166.0863 0.33
169.0647 C12H9O+ 1 169.0648 -0.42
171.0444 C11H7O2+ 1 171.0441 1.72
173.0597 C11H9O2+ 1 173.0597 0.2
173.0962 C12H13O+ 1 173.0961 0.57
178.0863 C10H12NO2+ 1 178.0863 0.31
179.0857 C14H11+ 1 179.0855 0.8
181.0649 C13H9O+ 1 181.0648 0.49
181.1014 C14H13+ 1 181.1012 1.45
183.0805 C13H11O+ 1 183.0804 0.43
185.0598 C12H9O2+ 1 185.0597 0.35
187.0754 C12H11O2+ 1 187.0754 0.34
191.0856 C15H11+ 1 191.0855 0.54
193.0648 C14H9O+ 1 193.0648 0.2
193.1011 C15H13+ 1 193.1012 -0.19
195.0807 C14H11O+ 1 195.0804 1.38
197.096 C14H13O+ 1 197.0961 -0.67
199.0754 C13H11O2+ 1 199.0754 0.42
201.0912 C13H13O2+ 1 201.091 1.16
202.0778 C16H10+ 1 202.0777 0.34
203.0856 C16H11+ 1 203.0855 0.61
205.1013 C16H13+ 1 205.1012 0.41
207.0805 C15H11O+ 1 207.0804 0.43
208.0881 C15H12O+ 1 208.0883 -0.85
209.0598 C14H9O2+ 1 209.0597 0.31
209.0962 C15H13O+ 1 209.0961 0.42
211.0755 C14H11O2+ 1 211.0754 0.59
213.0547 C13H9O3+ 1 213.0546 0.37
213.0912 C14H13O2+ 1 213.091 0.77
218.0722 C16H10O+ 1 218.0726 -2.09
219.0805 C16H11O+ 1 219.0804 0.4
221.0962 C16H13O+ 1 221.0961 0.36
222.068 C15H10O2+ 1 222.0675 2.16
223.1118 C16H15O+ 1 223.1117 0.35
225.091 C15H13O2+ 1 225.091 -0.12
227.0702 C14H11O3+ 1 227.0703 -0.22
227.1067 C15H15O2+ 1 227.1067 0.37
229.0861 C14H13O3+ 1 229.0859 0.96
237.091 C16H13O2+ 1 237.091 -0.03
239.1067 C16H15O2+ 1 239.1067 0.02
240.1383 C16H18NO+ 1 240.1383 -0.04
243.1013 C15H15O3+ 1 243.1016 -1.15
250.1227 C17H16NO+ 1 250.1226 0.28
252.102 C16H14NO2+ 1 252.1019 0.5
253.1097 C16H15NO2+ 1 253.1097 0
255.1015 C16H15O3+ 1 255.1016 -0.12
268.1333 C17H18NO2+ 1 268.1332 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
//
