ACCESSION: MSBNK-Athens_Univ-AU158005
RECORD_TITLE: Morphine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1580
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.729 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 286.1468
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-100r-0900000000-f775c77035946f746daa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0551 C9H7+ 1 115.0542 7.83
116.0603 C8[13]CH7+ 1 116.0581 18.48
117.0587 C8H7N+ 1 117.0573 12.06
117.0707 C9H9+ 1 117.0699 6.92
118.075 C9H10+ 1 118.0777 -22.98
121.0665 C8H9O+ 1 121.0648 13.94
123.0447 C7H7O2+ 1 123.0441 5.49
126.0476 C10H6+ 1 126.0464 9.9
127.0549 C10H7+ 1 127.0542 5.44
128.0628 C10H8+ 1 128.0621 5.84
129.0702 C10H9+ 1 129.0699 2.54
130.0752 C9[13]CH9+ 1 130.0738 10.68
131.0498 C9H7O+ 1 131.0491 4.66
131.086 C10H11+ 1 131.0855 3.96
132.0561 C9H8O+ 1 132.057 -6.43
132.0818 C9H10N+ 1 132.0808 8
133.065 C9H9O+ 1 133.0648 1.79
134.0987 C9H12N+ 1 134.0964 16.9
135.0448 C8H7O2+ 1 135.0441 5.82
137.0608 C8H9O2+ 1 137.0597 7.63
139.0545 C11H7+ 1 139.0542 2
140.0624 C11H8+ 1 140.0621 2.62
141.0704 C11H9+ 1 141.0699 3.99
142.0761 C10[13]CH9+ 1 142.0738 16.07
143.0502 C10H7O+ 1 143.0491 7.62
143.086 C11H11+ 1 143.0855 3.55
144.0577 C10H8O+ 1 144.057 5.19
144.0821 C10H10N+ 1 144.0808 9.13
145.0656 C10H9O+ 1 145.0648 5.91
145.102 C11H13+ 1 145.1012 5.51
146.069 C9[13]CH9O+ 1 146.0687 1.84
146.0979 C10H12N+ 1 146.0964 9.97
147.0449 C9H7O2+ 1 147.0441 5.88
148.0486 C8[13]CH7O2+ 1 148.048 4.51
150.0466 C12H6+ 1 150.0464 1.42
151.0559 C12H7+ 1 151.0542 11.32
152.063 C12H8+ 1 152.0621 5.98
153.0707 C12H9+ 1 153.0699 5.29
154.0758 C11[13]CH9+ 1 154.0738 12.95
155.0611 C7H9NO3+ 1 155.0577 21.78
155.0863 C12H11+ 1 155.0855 4.72
156.0591 C11H8O+ 1 156.057 13.77
156.0904 C11[13]CH11+ 1 156.0894 6.41
157.0658 C11H9O+ 1 157.0648 6.71
158.0712 C10[13]CH9O+ 1 158.0687 15.84
159.0442 C10H7O2+ 1 159.0441 0.96
159.0802 C11H11O+ 1 159.0804 -1.35
160.0528 C10H8O2+ 1 160.0519 5.59
160.0767 C10H10NO+ 1 160.0757 6.08
161.0595 C10H9O2+ 1 161.0597 -1.36
162.0927 C10H12NO+ 1 162.0913 8.18
163.0553 C13H7+ 1 163.0542 6.32
164.0622 C13H8+ 1 164.0621 1.13
165.071 C13H9+ 1 165.0699 6.88
166.0766 C13H10+ 1 166.0777 -6.69
167.0503 C12H7O+ 1 167.0491 6.88
167.0855 C12[13]CH10+ 1 167.0816 23.16
168.0576 C12H8O+ 1 168.057 4
168.0895 C13H12+ 1 168.0934 -22.99
169.0654 C12H9O+ 1 169.0648 3.71
170.0726 C12H10O+ 1 170.0726 0.17
170.098 C12H12N+ 1 170.0964 9.47
171.0454 C11H7O2+ 1 171.0441 7.58
171.0814 C12H11O+ 1 171.0804 5.87
172.0519 C11H8O2+ 1 172.0519 0.11
172.0857 C11[13]CH11O+ 1 172.0843 8.08
173.0609 C11H9O2+ 1 173.0597 7.12
173.0971 C12H13O+ 1 173.0961 5.67
174.0649 C10[13]CH9O2+ 1 174.0636 7.48
175.0761 C11H11O2+ 1 175.0754 4.42
176.066 C14H8+ 1 176.0621 22.3
177.0708 C14H9+ 1 177.0699 5.11
178.0792 C14H10+ 1 178.0777 8.49
179.0616 C9H9NO3+ 1 179.0577 21.95
179.0863 C14H11+ 1 179.0855 4.47
180.0598 C13H8O+ 1 180.057 15.74
180.0894 C14H12+ 1 180.0934 -21.92
181.0663 C13H9O+ 1 181.0648 8.1
182.0702 C12[13]CH9O+ 1 182.0687 8.37
182.097 C13H12N+ 2 182.0964 3.43
182.1066 C14H14+ 1 182.109 -13.4
183.0817 C13H11O+ 1 183.0804 6.62
184.0531 C12H8O2+ 1 184.0519 6.63
184.086 C12[13]CH11O+ 1 184.0843 8.73
185.0605 C12H9O2+ 1 185.0597 4.47
186.0668 C12H10O2+ 1 186.0675 -4.07
187.0403 C14H5N+ 2 187.0417 -7.05
187.0756 C12H11O2+ 1 187.0754 1.43
189.0711 C15H9+ 1 189.0699 6.4
190.0786 C15H10+ 1 190.0777 4.52
191.0866 C15H11+ 1 191.0855 5.82
192.0922 C14[13]CH11+ 1 192.0894 14.37
193.0663 C14H9O+ 1 193.0648 8.07
193.1031 C15H13+ 1 193.1012 10.09
194.0734 C14H10O+ 1 194.0726 3.89
194.1 C14H12N+ 1 194.0964 18.3
195.0801 C14H11O+ 1 195.0804 -1.6
196.0503 C13H8O2+ 1 196.0519 -7.87
197.0613 C13H9O2+ 1 197.0597 7.94
197.0972 C14H13O+ 1 197.0961 5.38
198.0685 C13H10O2+ 1 198.0675 5.01
199.0394 C12H7O3+ 2 199.039 2.16
199.0765 C13H11O2+ 1 199.0754 5.5
200.0821 C12[13]CH11O2+ 1 200.0793 14.23
201.0708 C16H9+ 1 201.0699 4.62
201.0924 C13H13O2+ 1 201.091 6.86
202.0795 C16H10+ 1 202.0777 9.14
203.0868 C16H11+ 1 203.0855 6.26
205.0667 C15H9O+ 1 205.0648 9.4
206.0746 C15H10O+ 1 206.0726 9.78
206.0968 C15H12N+ 2 206.0964 1.64
207.0826 C15H11O+ 1 207.0804 10.64
208.0539 C14H8O2+ 1 208.0519 9.66
208.0913 C15H12O+ 1 208.0883 14.52
209.0612 C14H9O2+ 1 209.0597 7.2
209.0977 C15H13O+ 1 209.0961 7.75
210.066 C13[13]CH9O2+ 1 210.0636 11.35
211.0765 C14H11O2+ 1 211.0754 5.27
212.0807 C13[13]CH11O2+ 1 212.0793 7
213.0572 C16H7N+ 2 213.0573 -0.62
214.0625 C13H10O3+ 2 214.0624 0.47
214.0874 C13H12NO2+ 1 214.0863 5.58
218.0734 C16H10O+ 1 218.0726 3.74
219.0812 C16H11O+ 1 219.0804 3.4
220.0903 C16H12O+ 1 220.0883 9.25
220.1139 C16H14N+ 2 220.1121 8.25
221.0614 C15H9O2+ 1 221.0597 7.49
221.096 C16H13O+ 1 221.0961 -0.59
222.0685 C15H10O2+ 1 222.0675 4.28
223.076 C15H11O2+ 1 223.0754 2.93
224.0836 C15H12O2+ 1 224.0832 1.98
225.0538 C14H9O3+ 2 225.0546 -3.54
225.0943 C15H13O2+ 1 225.091 14.6
226.0634 C14H10O3+ 2 226.0624 4.27
227.0717 C17H9N+ 2 227.073 -5.29
227.11 C15H15O2+ 1 227.1067 14.55
228.0758 C16[13]CH9N+ 1 228.0769 -4.51
229.0869 C14H13O3+ 2 229.0859 4.18
230.0892 C14H14O3+ 1 230.0937 -19.7
234.0941 C16H12NO+ 1 234.0913 11.64
235.075 C16H11O2+ 1 235.0754 -1.47
237.0917 C16H13O2+ 1 237.091 3.02
238.0901 C15H12NO2+ 1 238.0863 16.12
240.104 C15H14NO2+ 1 240.1019 8.86
252.1046 C16H14NO2+ 1 252.1019 10.57
253.1135 C16H15NO2+ 1 253.1097 14.99
286.1452 C17H20NO3+ 1 286.1438 5.07
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
115.0551 11344 138
116.0603 1692 20
117.0587 448 5
117.0707 3552 43
118.075 744 9
121.0665 656 8
123.0447 3840 46
126.0476 1232 15
127.0549 6140 74
128.0628 26200 319
129.0702 13204 161
130.0752 1640 20
131.0498 4992 60
131.086 1388 16
132.0561 1564 19
132.0818 1448 17
133.065 1148 14
134.0987 460 5
135.0448 592 7
137.0608 476 5
139.0545 4324 52
140.0624 2200 26
141.0704 11256 137
142.0761 1672 20
143.0502 1548 18
143.086 3604 43
144.0577 7240 88
144.0821 808 9
145.0656 20408 249
145.102 1196 14
146.069 2288 27
146.0979 592 7
147.0449 16864 205
148.0486 1960 23
150.0466 1052 12
151.0559 2496 30
152.063 45776 558
153.0707 81840 999
154.0758 14604 178
155.0611 8212 100
155.0863 27584 336
156.0591 2136 26
156.0904 4104 50
157.0658 58264 711
158.0712 9316 113
159.0442 880 10
159.0802 2164 26
160.0528 5028 61
160.0767 1088 13
161.0595 3164 38
162.0927 520 6
163.0553 1280 15
164.0622 1956 23
165.071 74852 913
166.0766 16784 204
167.0503 1008 12
167.0855 3744 45
168.0576 9656 117
168.0895 548 6
169.0654 12500 152
170.0726 3592 43
170.098 552 6
171.0454 12164 148
171.0814 7124 86
172.0519 3108 37
172.0857 1104 13
173.0609 9768 119
173.0971 2968 36
174.0649 2016 24
175.0761 484 5
176.066 1852 22
177.0708 1268 15
178.0792 9560 116
179.0616 2472 30
179.0863 4944 60
180.0598 1576 19
180.0894 1340 16
181.0663 60696 740
182.0702 10016 122
182.097 504 6
182.1066 528 6
183.0817 16028 195
184.0531 19712 240
184.086 3096 37
185.0605 24968 304
186.0668 6180 75
187.0403 604 7
187.0756 1888 23
189.0711 8204 100
190.0786 8304 101
191.0866 11404 139
192.0922 2128 25
193.0663 4416 53
193.1031 896 10
194.0734 7344 89
194.1 476 5
195.0801 2100 25
196.0503 1148 14
197.0613 5016 61
197.0972 736 8
198.0685 9020 110
199.0394 460 5
199.0765 8508 103
200.0821 1972 24
201.0708 1332 16
201.0924 7304 89
202.0795 2020 24
203.0868 600 7
205.0667 1192 14
206.0746 968 11
206.0968 496 6
207.0826 2100 25
208.0539 760 9
208.0913 776 9
209.0612 12308 150
209.0977 1908 23
210.066 3160 38
211.0765 8820 107
212.0807 1352 16
213.0572 1208 14
214.0625 920 11
214.0874 644 7
218.0734 2072 25
219.0812 2132 26
220.0903 568 6
220.1139 592 7
221.0614 1812 22
221.096 696 8
222.0685 1692 20
223.076 888 10
224.0836 444 5
225.0538 560 6
225.0943 676 8
226.0634 828 10
227.0717 4732 57
227.11 488 5
228.0758 796 9
229.0869 1880 22
230.0892 420 5
234.0941 572 6
235.075 628 7
237.0917 1152 14
238.0901 484 5
240.104 508 6
252.1046 1020 12
253.1135 464 5
286.1452 2472 30
//
