ACCESSION: MSBNK-Athens_Univ-AU157406
RECORD_TITLE: 6-Monoacetylmorphine; LC-ESI-QTOF; MS2; CE: RAMP 22.2-33.2 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, 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 1574
CH$NAME: 6-Monoacetylmorphine
CH$NAME: (9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl) acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H21NO4
CH$EXACT_MASS: 327.1470582
CH$SMILES: CC(=O)OC(C=5)C(O2)C(C4)(c13)C([H])(C5)C(N(C)C4)Cc(ccc(O)c23)1
CH$IUPAC: InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3
CH$LINK: CAS
2784-73-8
CH$LINK: PUBCHEM
CID:520352
CH$LINK: INCHIKEY
JJGYGPZNTOPXGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
453890
AC$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 RAMP 22.2-33.2 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$CHROMATOGRAPHY: RETENTION_TIME 3.928 min
AC$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 328.1557
MS$FOCUSED_ION: PRECURSOR_M/Z 328.1543
MS$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$SPLASH: splash10-004i-0129000000-5471df3df6acdae4d4b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0645 C3H8N+ 1 58.0651 -10.87
91.0536 C7H7+ 1 91.0542 -7.37
165.0696 C13H9+ 1 165.0699 -1.57
166.0732 C12[13]CH9+ 1 166.0738 -3.45
181.0648 C13H9O+ 1 181.0648 -0.2
183.0802 C13H11O+ 1 183.0804 -1.14
185.0592 C12H9O2+ 1 185.0597 -2.91
191.0854 C15H11+ 1 191.0855 -0.87
193.0649 C14H9O+ 1 193.0648 0.57
194.0686 C13[13]CH9O+ 1 194.0687 -0.48
201.0907 C13H13O2+ 1 201.091 -1.39
209.0598 C14H9O2+ 1 209.0597 0.29
209.0957 C15H13O+ 1 209.0961 -1.73
210.0643 C13[13]CH9O2+ 1 210.0636 3.46
211.0755 C14H11O2+ 1 211.0754 0.82
212.0789 C13[13]CH11O2+ 1 212.0793 -1.49
219.0805 C16H11O+ 1 219.0804 0.31
221.0958 C16H13O+ 1 221.0961 -1.54
227.0699 C14H11O3+ 2 227.0703 -1.67
229.0857 C14H13O3+ 2 229.0859 -1.04
237.0913 C16H13O2+ 1 237.091 1.41
239.1067 C16H15O2+ 1 239.1067 0.15
255.1022 C16H15O3+ 2 255.1016 2.58
268.1339 C17H18NO2+ 1 268.1332 2.66
269.1374 C16[13]CH18NO2+ 1 269.1371 1.14
286.1445 C17H20NO3+ 1 286.1438 2.44
328.1559 C19H22NO4+ 1 328.1543 4.72
329.1592 C18[13]CH22NO4+ 1 329.1582 2.97
330.1616 C17[13]C2H22NO4+ 1 330.1616 -0.05
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
58.0645 30480 39
91.0536 6024 7
165.0696 38136 49
166.0732 4468 5
181.0648 9888 12
183.0802 23364 30
185.0592 5096 6
191.0854 23564 30
193.0649 50048 64
194.0686 6968 9
201.0907 13012 16
209.0598 27700 35
209.0957 6160 7
210.0643 4112 5
211.0755 104892 135
212.0789 13392 17
219.0805 15836 20
221.0958 6512 8
227.0699 6388 8
229.0857 15800 20
237.0913 13268 17
239.1067 5764 7
255.1022 4628 5
268.1339 43780 56
269.1374 7256 9
286.1445 10784 13
328.1559 771316 999
329.1592 164260 212
330.1616 22184 28
//
