ACCESSION: MSBNK-Athens_Univ-AU166409
RECORD_TITLE: Norbuprenorphine; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
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 1664
CH$NAME: Norbuprenorphine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H35NO4
CH$EXACT_MASS: 413.2566086
CH$SMILES: C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3Cc6c5c(c(cc6)O)O4)OC)(C(C)(C)C)O
CH$IUPAC: InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1
CH$LINK: CAS
78715-23-8
CH$LINK: PUBCHEM
CID:114976
CH$LINK: INCHIKEY
YOYLLRBMGQRFTN-IOMBULRVSA-N
CH$LINK: CHEMSPIDER
102911
CH$LINK: COMPTOX
DTXSID60891436
AC$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 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.231 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 328.1554
MS$FOCUSED_ION: PRECURSOR_M/Z 414.2639
MS$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$SPLASH: splash10-03di-0000900000-39390959da141a42860a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
187.0756 C12H11O2+ 1 187.0754 1.06
237.0915 C16H13O2+ 1 237.091 2.06
239.1076 C16H15O2+ 1 239.1067 4.14
255.1024 C16H15O3+ 2 255.1016 3.39
265.1195 C18H17O2+ 1 265.1223 -10.66
267.0996 C17H15O3+ 2 267.1016 -7.56
271.129 C17H19O3+ 2 271.1329 -14.2
271.1381 C20H17N+ 2 271.1356 9.28
279.139 C19H19O2+ 1 279.138 3.68
297.1468 C19H21O3+ 2 297.1485 -5.86
311.1641 C20H23O3+ 2 311.1642 -0.31
312.1625 C19H22NO3+ 1 312.1594 9.96
326.1774 C20H24NO3+ 1 326.1751 7.04
328.1559 C19H22NO4+ 1 328.1543 4.72
340.1926 C21H26NO3+ 1 340.1907 5.43
341.1957 C21H27NO3+ 2 341.1985 -8.2
353.2105 C23H29O3+ 1 353.2111 -1.64
364.2266 C24H30NO2+ 1 364.2271 -1.43
382.2388 C24H32NO3+ 1 382.2377 2.96
396.2562 C25H34NO3+ 1 396.2533 7.32
397.2623 C25H35NO3+ 1 397.2611 2.78
414.2652 C25H36NO4+ 1 414.2639 3.16
415.2692 C24[13]CH36NO4+ 1 415.2678 3.46
416.2723 C23[13]C2H36NO4+ 1 416.2711 2.89
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
187.0756 392 6
237.0915 300 5
239.1076 332 5
255.1024 332 5
265.1195 436 7
267.0996 312 5
271.129 304 5
271.1381 312 5
279.139 328 5
297.1468 340 5
311.1641 480 8
312.1625 500 8
326.1774 468 8
328.1559 360 6
340.1926 776 13
341.1957 300 5
353.2105 308 5
364.2266 684 11
382.2388 524 9
396.2562 1136 19
397.2623 544 9
414.2652 57884 999
415.2692 17440 300
416.2723 2404 41
//
