ACCESSION: MSBNK-Athens_Univ-AU158004
RECORD_TITLE: Morphine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 2.745 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$FOCUSED_ION: BASE_PEAK 286.1457
MS$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: splash10-0kui-0930000000-793deeb91de6d2459cbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0547 C9H7+ 1 115.0542 4.35
117.0702 C9H9+ 1 117.0699 2.57
119.0495 C8H7O+ 1 119.0491 2.65
120.0801 C8H10N+ 2 120.0808 -5.34
121.0646 C8H9O+ 1 121.0648 -1.33
123.0445 C7H7O2+ 1 123.0441 3.63
126.0472 C10H6+ 1 126.0464 6.38
127.0547 C10H7+ 1 127.0542 3.86
128.0621 C10H8+ 1 128.0621 0.18
129.0694 C10H9+ 1 129.0699 -4.05
130.0758 C9[13]CH9+ 1 130.0738 15.61
131.0494 C9H7O+ 1 131.0491 1.87
131.0743 C9H9N+ 1 131.073 10.04
131.0855 C10H11+ 1 131.0855 -0.19
132.057 C9H8O+ 1 132.057 0.51
132.0818 C9H10N+ 1 132.0808 7.98
133.0639 C9H9O+ 1 133.0648 -6.99
133.089 C9H11N+ 2 133.0886 2.64
134.097 C9H12N+ 2 134.0964 4.51
135.044 C8H7O2+ 1 135.0441 -0.07
135.1019 C6H15O3+ 2 135.1016 2.17
137.0594 C8H9O2+ 1 137.0597 -2.15
139.0541 C11H7+ 1 139.0542 -1.12
140.0615 C11H8+ 1 140.0621 -4.25
141.0703 C11H9+ 1 141.0699 3.17
142.0752 C10[13]CH9+ 1 142.0738 10.23
143.0496 C10H7O+ 1 143.0491 2.9
143.0751 C10H9N+ 1 143.073 15.23
143.086 C11H11+ 1 143.0855 3.46
144.0574 C10H8O+ 1 144.057 3.3
144.0803 C10H10N+ 2 144.0808 -3.09
145.065 C10H9O+ 1 145.0648 1.74
145.102 C11H13+ 1 145.1012 5.98
146.0694 C9[13]CH9O+ 1 146.0687 5.17
146.0975 C10H12N+ 1 146.0964 7.03
147.0445 C9H7O2+ 1 147.0441 3.33
148.0481 C8[13]CH7O2+ 1 148.048 1.27
148.0767 C9H10NO+ 1 148.0757 6.87
149.0598 C9H9O2+ 1 149.0597 0.61
150.0487 C12H6+ 1 150.0464 15.57
150.0907 C9H12NO+ 1 150.0913 -4.15
151.0553 C12H7+ 1 151.0542 6.82
152.0625 C12H8+ 1 152.0621 2.69
153.0703 C12H9+ 1 153.0699 2.76
154.076 C11[13]CH9+ 1 154.0738 14.61
155.0607 C7H9NO3+ 1 155.0577 19.13
155.0859 C12H11+ 1 155.0855 2.38
156.0583 C11H8O+ 1 156.057 8.74
156.0891 C11[13]CH11+ 1 156.0894 -1.82
157.0654 C11H9O+ 1 157.0648 3.84
158.0705 C10[13]CH9O+ 1 158.0687 11.63
158.0965 C11H12N+ 2 158.0964 0.52
159.0445 C10H7O2+ 1 159.0441 2.71
159.0806 C11H11O+ 1 159.0804 0.93
160.0525 C10H8O2+ 1 160.0519 3.99
160.0767 C10H10NO+ 1 160.0757 6.55
161.0595 C10H9O2+ 1 161.0597 -1.24
162.0919 C10H12NO+ 1 162.0913 3.2
163.0408 C12H5N+ 2 163.0417 -5.1
163.0587 C9H9NO2+ 1 163.0628 -24.91
163.0985 C10H13NO+ 1 163.0992 -4.14
164.0636 C13H8+ 1 164.0621 9.34
164.1072 C10H14NO+ 1 164.107 1.36
165.0707 C13H9+ 1 165.0699 5.12
166.0759 C12[13]CH9+ 1 166.0738 13.03
167.0493 C12H7O+ 1 167.0491 1.02
167.0858 C13H11+ 1 167.0855 1.9
168.0574 C12H8O+ 1 168.057 2.86
168.0823 C12H10N+ 2 168.0808 8.94
168.0896 C12[13]CH11+ 1 168.0894 1.24
169.065 C12H9O+ 1 169.0648 1.49
169.1014 C13H13+ 1 169.1012 1.23
170.0726 C12H10O+ 1 170.0726 0.11
170.0979 C12H12N+ 2 170.0964 8.62
171.0444 C11H7O2+ 1 171.0441 2.08
171.0813 C12H11O+ 1 171.0804 5.15
172.052 C11H8O2+ 1 172.0519 0.72
172.0839 C11[13]CH11O+ 1 172.0843 -2.51
173.0602 C11H9O2+ 1 173.0597 2.7
173.0969 C12H13O+ 1 173.0961 4.88
174.0642 C10[13]CH9O2+ 1 174.0636 3.34
174.0996 C11[13]CH13O+ 1 174.1 -1.98
175.0431 C13H5N+ 2 175.0417 8.45
175.076 C11H11O2+ 1 175.0754 3.46
176.0711 C10H10NO2+ 1 176.0706 2.62
177.0722 C14H9+ 1 177.0699 13.07
178.0798 C14H10+ 1 178.0777 11.51
179.0602 C9H9NO3+ 1 179.0577 14.27
179.085 C14H11+ 1 179.0855 -2.97
180.0576 C13H8O+ 1 180.057 3.5
180.0905 C13[13]CH11+ 1 180.0894 5.69
181.0656 C13H9O+ 1 181.0648 4.72
181.102 C14H13+ 1 181.1012 4.41
182.0698 C12[13]CH9O+ 1 182.0687 6.33
182.105 C13[13]CH13+ 1 182.1051 -0.41
183.0812 C13H11O+ 1 183.0804 4.37
184.0529 C12H8O2+ 1 184.0519 5.32
184.0849 C12[13]CH11O+ 1 184.0843 2.96
185.0606 C12H9O2+ 1 185.0597 4.78
186.0662 C11[13]CH9O2+ 1 186.0636 14.13
187.0405 C14H5N+ 2 187.0417 -6.34
187.0758 C12H11O2+ 1 187.0754 2.52
188.0774 C11[13]CH11O2+ 1 188.0793 -9.72
189.0704 C15H9+ 1 189.0699 2.7
190.0779 C15H10+ 1 190.0777 1.26
191.0861 C15H11+ 1 191.0855 2.82
192.0558 C14H8O+ 1 192.057 -5.85
192.0894 C14[13]CH11+ 1 192.0894 -0.36
193.0657 C14H9O+ 1 193.0648 4.62
193.1009 C15H13+ 1 193.1012 -1.46
194.0725 C14H10O+ 1 194.0726 -0.74
195.0813 C14H11O+ 1 195.0804 4.53
196.0518 C13H8O2+ 1 196.0519 -0.5
197.0608 C13H9O2+ 1 197.0597 5.41
197.0964 C14H13O+ 1 197.0961 1.57
198.0685 C13H10O2+ 1 198.0675 4.76
198.0928 C13H12NO+ 1 198.0913 7.3
199.0765 C13H11O2+ 1 199.0754 5.54
200.0455 C12H8O3+ 2 200.0468 -6.46
200.0812 C12[13]CH11O2+ 1 200.0793 9.89
201.0919 C13H13O2+ 1 201.091 4.58
202.0801 C16H10+ 1 202.0777 12.06
202.0956 C12[13]CH13O2+ 1 202.0949 3.52
203.0881 C16H11+ 1 203.0855 12.89
204.0979 C12H14NO2+ 2 204.1019 -19.5
205.0657 C15H9O+ 1 205.0648 4.36
205.1 C16H13+ 1 205.1012 -5.54
206.0738 C15H10O+ 1 206.0726 5.59
207.0802 C15H11O+ 1 207.0804 -1.16
207.106 C15H13N+ 2 207.1043 8.58
208.0512 C14H8O2+ 1 208.0519 -3.45
208.0884 C15H12O+ 1 208.0883 0.75
209.0608 C14H9O2+ 1 209.0597 5.43
209.0969 C15H13O+ 1 209.0961 3.7
210.0652 C13[13]CH9O2+ 1 210.0636 7.63
210.101 C14[13]CH13O+ 1 210.1 4.59
211.0764 C14H11O2+ 1 211.0754 4.91
212.0805 C13[13]CH11O2+ 1 212.0793 5.93
213.0559 C13H9O3+ 2 213.0546 5.94
213.0901 C14H13O2+ 1 213.091 -4.45
214.0633 C13H10O3+ 2 214.0624 3.83
214.0879 C13H12NO2+ 1 214.0863 7.9
215.065 C13H11O3+ 1 215.0703 -24.42
215.0948 C13H13NO2+ 1 215.0941 3.42
216.1041 C13H14NO2+ 1 216.1019 10.23
218.0731 C16H10O+ 1 218.0726 2.39
219.0818 C16H11O+ 1 219.0804 6.12
220.0857 C15[13]CH11O+ 1 220.0843 6.01
220.1102 C13H16O3+ 2 220.1094 3.78
221.0609 C15H9O2+ 1 221.0597 5.6
221.0969 C16H13O+ 1 221.0961 3.53
222.0686 C15H10O2+ 1 222.0675 4.82
222.0948 C15[13]CH13O+ 1 222.1 -23.2
222.1278 C16H16N+ 2 222.1277 0.39
223.0761 C15H11O2+ 1 223.0754 3.3
224.0842 C15H12O2+ 1 224.0832 4.45
224.1062 C15H14NO+ 1 224.107 -3.38
225.0566 C17H7N+ 2 225.0573 -3.32
225.0915 C15H13O2+ 1 225.091 2.09
225.1164 C15H15NO+ 1 225.1148 7.21
226.0636 C14H10O3+ 2 226.0624 5.2
226.0989 C15H14O2+ 1 226.0988 0.47
227.0713 C14H11O3+ 2 227.0703 4.6
227.1077 C15H15O2+ 1 227.1067 4.76
228.0751 C13[13]CH11O3+ 1 228.0742 3.97
228.1033 C14H14NO2+ 1 228.1019 5.97
229.0866 C14H13O3+ 2 229.0859 3.02
230.0899 C13[13]CH13O3+ 1 230.0898 0.33
231.0921 C13H13NO3+ 1 231.089 13.26
234.0927 C16H12NO+ 1 234.0913 5.73
235.0791 C16H11O2+ 1 235.0754 16.12
235.1011 C16H13NO+ 1 235.0992 8.4
236.0843 C16H12O2+ 1 236.0832 4.63
237.0919 C16H13O2+ 1 237.091 3.77
238.094 C16H14O2+ 1 238.0988 -20.33
239.1067 C16H15O2+ 1 239.1067 0.25
240.0797 C15H12O3+ 1 240.0781 6.56
240.1033 C15H14NO2+ 1 240.1019 5.85
240.1388 C16H18NO+ 1 240.1383 2.13
242.1174 C15H16NO2+ 1 242.1176 -0.51
250.1245 C17H16NO+ 1 250.1226 7.59
251.1305 C17H17NO+ 1 251.1305 0.25
252.1026 C16H14NO2+ 1 252.1019 2.91
253.111 C16H15NO2+ 1 253.1097 5.2
254.1159 C16H16NO2+ 1 254.1176 -6.56
255.1032 C16H15O3+ 1 255.1016 6.47
258.1162 C15H16NO3+ 1 258.1125 14.41
258.149 C16H20NO2+ 1 258.1489 0.48
266.1179 C17H16NO2+ 1 266.1176 1.44
267.1252 C17H17NO2+ 1 267.1254 -0.59
268.1347 C17H18NO2+ 1 268.1332 5.64
269.1382 C16[13]CH18NO2+ 1 269.1371 4.2
286.1458 C17H20NO3+ 1 286.1438 7.18
287.1484 C16[13]CH20NO3+ 1 287.1477 2.47
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
115.0547 4112 75
117.0702 2232 41
119.0495 596 10
120.0801 336 6
121.0646 1536 28
123.0445 5364 98
126.0472 508 9
127.0547 3296 60
128.0621 7056 130
129.0694 6324 116
130.0758 736 13
131.0494 2800 51
131.0743 324 5
131.0855 1128 20
132.057 1000 18
132.0818 1192 21
133.0639 808 14
133.089 804 14
134.097 492 9
135.044 1016 18
135.1019 320 5
137.0594 560 10
139.0541 1588 29
140.0615 580 10
141.0703 7156 131
142.0752 1100 20
143.0496 1576 29
143.0751 300 5
143.086 1880 34
144.0574 5708 105
144.0803 880 16
145.065 17740 327
145.102 1480 27
146.0694 2628 48
146.0975 660 12
147.0445 18584 342
148.0481 1848 34
148.0767 388 7
149.0598 860 15
150.0487 428 7
150.0907 412 7
151.0553 800 14
152.0625 12348 227
153.0703 42512 784
154.076 7592 140
155.0607 4360 80
155.0859 37396 689
156.0583 856 15
156.0891 5016 92
157.0654 42336 780
158.0705 6616 122
158.0965 660 12
159.0445 1280 23
159.0806 2780 51
160.0525 5044 93
160.0767 1744 32
161.0595 4368 80
162.0919 1252 23
163.0408 612 11
163.0587 536 9
163.0985 300 5
164.0636 784 14
164.1072 820 15
165.0707 54168 999
166.0759 12436 229
167.0493 780 14
167.0858 3992 73
168.0574 5148 94
168.0823 332 6
168.0896 840 15
169.065 7244 133
169.1014 432 7
170.0726 1704 31
170.0979 324 5
171.0444 8664 159
171.0813 7532 138
172.052 3360 61
172.0839 1012 18
173.0602 21868 403
173.0969 7368 135
174.0642 2568 47
174.0996 812 14
175.0431 392 7
175.076 1040 19
176.0711 900 16
177.0722 752 13
178.0798 4400 81
179.0602 648 11
179.085 5144 94
180.0576 864 15
180.0905 1228 22
181.0656 54148 998
181.102 4828 89
182.0698 9860 181
182.105 1040 19
183.0812 39744 732
184.0529 9648 177
184.0849 6040 111
185.0606 45320 835
186.0662 8552 157
187.0405 784 14
187.0758 5880 108
188.0774 772 14
189.0704 2860 52
190.0779 4688 86
191.0861 17388 320
192.0558 336 6
192.0894 2808 51
193.0657 9880 182
193.1009 2652 48
194.0725 7800 143
195.0813 2920 53
196.0518 984 18
197.0608 4284 79
197.0964 840 15
198.0685 7832 144
198.0928 672 12
199.0765 18036 332
200.0455 708 13
200.0812 3144 57
201.0919 36572 674
202.0801 2016 37
202.0956 6448 118
203.0881 1512 27
204.0979 348 6
205.0657 940 17
205.1 340 6
206.0738 756 13
207.0802 2352 43
207.106 624 11
208.0512 540 9
208.0884 1348 24
209.0608 26848 495
209.0969 6004 110
210.0652 4724 87
210.101 932 17
211.0764 30332 559
212.0805 4280 78
213.0559 1912 35
213.0901 1076 19
214.0633 1248 23
214.0879 1300 23
215.065 388 7
215.0948 476 8
216.1041 1044 19
218.0731 2956 54
219.0818 6708 123
220.0857 1060 19
220.1102 412 7
221.0609 928 17
221.0969 3180 58
222.0686 2484 45
222.0948 436 8
222.1278 708 13
223.0761 1148 21
224.0842 900 16
224.1062 400 7
225.0566 420 7
225.0915 1572 28
225.1164 320 5
226.0636 1032 19
226.0989 644 11
227.0713 19480 359
227.1077 1512 27
228.0751 2632 48
228.1033 824 15
229.0866 15692 289
230.0899 2172 40
231.0921 584 10
234.0927 416 7
235.0791 376 6
235.1011 400 7
236.0843 436 8
237.0919 4388 80
238.094 1508 27
239.1067 2064 38
240.0797 348 6
240.1033 904 16
240.1388 928 17
242.1174 488 9
250.1245 896 16
251.1305 508 9
252.1026 1424 26
253.111 984 18
254.1159 496 9
255.1032 844 15
258.1162 380 7
258.149 508 9
266.1179 328 6
267.1252 312 5
268.1347 5308 97
269.1382 1152 21
286.1458 48944 902
287.1484 9980 184
//
