ACCESSION: MSBNK-Eawag-EA274411
RECORD_TITLE: Morphine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-0690000000-f41b2f804790e9ad8f1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.07
67.0543 C5H7+ 1 67.0542 0.65
83.0494 C5H7O+ 1 83.0491 2.63
91.0543 C7H7+ 1 91.0542 0.81
93.07 C7H9+ 1 93.0699 0.89
107.049 C7H7O+ 1 107.0491 -1.13
115.0542 C9H7+ 1 115.0542 -0.06
117.0695 C9H9+ 1 117.0699 -3.22
121.0649 C8H9O+ 1 121.0648 1.15
123.0441 C7H7O2+ 1 123.0441 0.68
129.0698 C10H9+ 1 129.0699 -0.52
132.081 C9H10N+ 1 132.0808 2
141.0698 C11H9+ 1 141.0699 -0.47
144.0573 C10H8O+ 1 144.057 2.39
145.0648 C10H9O+ 1 145.0648 -0.15
147.0441 C9H7O2+ 1 147.0441 0.03
153.0699 C12H9+ 1 153.0699 0.22
155.0856 C12H11+ 1 155.0855 0.47
157.0649 C11H9O+ 1 157.0648 0.56
158.0729 C11H10O+ 1 158.0726 1.79
159.08 C11H11O+ 1 159.0804 -2.59
160.052 C10H8O2+ 1 160.0519 0.93
161.0601 C10H9O2+ 1 161.0597 2.76
162.0914 C10H12NO+ 1 162.0913 0.55
165.07 C13H9+ 1 165.0699 0.57
166.0777 C13H10+ 1 166.0777 0.11
166.0864 C9H12NO2+ 1 166.0863 1.11
167.0853 C13H11+ 1 167.0855 -1.3
168.0575 C12H8O+ 1 168.057 3.41
169.0649 C12H9O+ 1 169.0648 0.76
171.044 C11H7O2+ 1 171.0441 -0.5
171.0805 C12H11O+ 1 171.0804 0.28
172.0515 C11H8O2+ 1 172.0519 -2.39
173.0598 C11H9O2+ 1 173.0597 0.49
173.0963 C12H13O+ 1 173.0961 1.32
178.0863 C10H12NO2+ 1 178.0863 0.2
179.0854 C14H11+ 1 179.0855 -0.88
181.0649 C13H9O+ 1 181.0648 0.49
181.1014 C14H13+ 1 181.1012 1.18
183.0805 C13H11O+ 1 183.0804 0.32
184.0522 C12H8O2+ 1 184.0519 1.79
185.0598 C12H9O2+ 1 185.0597 0.4
186.0675 C12H10O2+ 1 186.0675 -0.27
187.0753 C12H11O2+ 1 187.0754 -0.46
191.0856 C15H11+ 1 191.0855 0.59
193.0648 C14H9O+ 1 193.0648 0.2
193.101 C15H13+ 1 193.1012 -0.97
194.0726 C14H10O+ 1 194.0726 0.02
195.0805 C14H11O+ 1 195.0804 0.35
197.0598 C13H9O2+ 1 197.0597 0.68
197.0962 C14H13O+ 1 197.0961 0.65
198.0678 C13H10O2+ 1 198.0675 1.16
199.0754 C13H11O2+ 1 199.0754 0.32
201.0911 C13H13O2+ 1 201.091 0.57
207.0801 C15H11O+ 1 207.0804 -1.84
209.0598 C14H9O2+ 1 209.0597 0.4
209.0961 C15H13O+ 1 209.0961 -0.15
211.0754 C14H11O2+ 1 211.0754 0.3
213.0543 C13H9O3+ 1 213.0546 -1.36
213.0916 C14H13O2+ 1 213.091 2.69
219.0806 C16H11O+ 1 219.0804 0.63
221.096 C16H13O+ 1 221.0961 -0.37
225.0913 C15H13O2+ 1 225.091 1.31
227.0704 C14H11O3+ 1 227.0703 0.53
227.1067 C15H15O2+ 1 227.1067 0.24
229.0859 C14H13O3+ 1 229.0859 0.13
237.091 C16H13O2+ 1 237.091 0.19
239.1065 C16H15O2+ 1 239.1067 -0.57
240.1373 C16H18NO+ 1 240.1383 -4.25
253.1093 C16H15NO2+ 1 253.1097 -1.86
255.1021 C16H15O3+ 1 255.1016 1.92
268.1333 C17H18NO2+ 1 268.1332 0.28
286.1439 C17H20NO3+ 1 286.1438 0.42
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
58.0651 29634 52
67.0543 3552.8 6
83.0494 2963.5 5
91.0543 7274.3 13
93.07 2900.9 5
107.049 3646.3 6
115.0542 3394.2 6
117.0695 2605.9 4
121.0649 10996.6 19
123.0441 16335.1 29
129.0698 3181.1 5
132.081 2246.3 4
141.0698 5372.7 9
144.0573 2954.8 5
145.0648 26886 48
147.0441 34027.6 60
153.0699 30077.1 53
155.0856 49041.3 87
157.0649 31640.5 56
158.0729 3503.1 6
159.08 5563.5 9
160.052 4311.5 7
161.0601 8783.1 15
162.0914 2708.1 4
165.07 52938.3 94
166.0777 2994.1 5
166.0864 7476.2 13
167.0853 2503 4
168.0575 4001.5 7
169.0649 8093.6 14
171.044 8521.5 15
171.0805 6466.3 11
172.0515 4745.4 8
173.0598 60451.3 108
173.0963 16582.4 29
178.0863 13038.2 23
179.0854 6746.8 12
181.0649 59604.5 106
181.1014 11705.6 20
183.0805 106882.9 191
184.0522 5632.3 10
185.0598 115294 206
186.0675 6893.5 12
187.0753 13687.3 24
191.0856 32274.7 57
193.0648 41683.2 74
193.101 8396.3 15
194.0726 5576.9 9
195.0805 5159.1 9
197.0598 3957.2 7
197.0962 2797.1 5
198.0678 7812 13
199.0754 39596 70
201.0911 188682.4 337
207.0801 9549.3 17
209.0598 65142.5 116
209.0961 24061.5 43
211.0754 99046.3 177
213.0543 3880.1 6
213.0916 3132.4 5
219.0806 20339.3 36
221.096 10397.7 18
225.0913 6509.1 11
227.0704 65737.1 117
227.1067 6448.5 11
229.0859 93708.7 167
237.091 21583.7 38
239.1065 10439.3 18
240.1373 3077 5
253.1093 2331.1 4
255.1021 3535.1 6
268.1333 31778.8 56
286.1439 558597.4 999
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