ACCESSION: MSBNK-Athens_Univ-AU275405
RECORD_TITLE: Raloxifene; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2754
CH$NAME: Raloxifene
CH$NAME: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C28H27NO4S
CH$EXACT_MASS: 473.1660793
CH$SMILES: OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
CH$IUPAC: InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
CH$LINK: CAS
82640-04-8
CH$LINK: CHEBI
8772
CH$LINK: KEGG
C07228
CH$LINK: PUBCHEM
CID:5035
CH$LINK: INCHIKEY
GZUITABIAKMVPG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4859
CH$LINK: COMPTOX
DTXSID3023550
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 6.439 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$FOCUSED_ION: BASE_PEAK 474.173
MS$FOCUSED_ION: PRECURSOR_M/Z 474.1734
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014j-0494000000-095955d826da93deab3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
112.1118 C7H14N+ 3 112.1121 -2.89
113.1144 C4H17O3+ 1 113.1172 -24.51
121.0274 C7H5O2+ 1 121.0284 -8
137.0044 C7H5OS+ 2 137.0056 -8.16
147.0429 C9H7O2+ 1 147.0441 -7.57
148.0468 C8[13]CH7O2+ 1 148.048 -8.1
176.0687 C10H10NO2+ 2 176.0706 -10.73
176.9998 C9H5O2S+ 2 177.0005 -3.74
197.0586 C13H9O2+ 2 197.0597 -5.7
198.0623 C12[13]CH9O2+ 1 198.0636 -6.4
213.0358 C16H5O+ 2 213.0335 11.06
214.0392 C15[13]CH5O+ 1 214.0374 8.42
215.0168 C12H7O2S+ 3 215.0161 3.02
224.0286 C14H8OS+ 2 224.029 -2.02
240.0222 C17H4O2+ 2 240.0206 6.61
241.0307 C17H5O2+ 2 241.0284 9.38
242.0332 C16[13]CH5O2+ 1 242.0323 3.79
251.0153 C15H7O2S+ 3 251.0161 -3.12
252.0237 C15H8O2S+ 3 252.024 -0.86
253.0299 C18H5O2+ 2 253.0284 5.93
266.0381 C16H10O2S+ 2 266.0396 -5.77
267.0451 C19H7O2+ 2 267.0441 3.76
268.0188 C15H8O3S+ 4 268.0189 -0.29
269.0265 C15H9O3S+ 4 269.0267 -0.72
270.0291 C14[13]CH9O3S+ 1 270.0306 -5.68
271.0237 C15H9O3[34]S+ 1 271.023 2.49
272.0303 C18H8OS+ 3 272.029 4.7
277.0681 C18H13OS+ 3 277.0682 -0.34
284.0821 C20H12O2+ 2 284.0832 -3.8
287.0505 C22H7O+ 3 287.0491 4.87
288.0569 C22H8O+ 2 288.057 -0.4
289.0669 C19H13OS+ 3 289.0682 -4.41
290.0389 C18H10O2S+ 3 290.0396 -2.33
291.049 C18H11O2S+ 4 291.0474 5.42
295.0428 C17H11O3S+ 4 295.0423 1.62
299.0533 C20H11OS+ 3 299.0525 2.67
300.0583 C23H8O+ 3 300.057 4.34
300.0768 C20H12O3+ 4 300.0781 -4.45
301.082 C20H13O3+ 4 301.0859 -13.16
303.0481 C19H11O2S+ 3 303.0474 2.07
304.0547 C19H12O2S+ 3 304.0553 -1.84
305.063 C22H9O2+ 3 305.0597 10.73
306.0636 C21[13]CH9O2+ 1 306.0636 -0.01
315.0453 C23H7O2+ 3 315.0441 3.81
316.0527 C23H8O2+ 3 316.0519 2.71
317.0591 C23H9O2+ 2 317.0597 -2.05
318.0622 C22[13]CH9O2+ 1 318.0636 -4.31
319.0412 C19H11O3S+ 4 319.0423 -3.62
320.0465 C18[13]CH11O3S+ 1 320.0462 0.76
327.0479 C21H11O2S+ 4 327.0474 1.39
328.0546 C21H12O2S+ 3 328.0553 -2.12
329.0827 C24H11NO+ 4 329.0835 -2.37
332.0531 C23H10NS+ 4 332.0528 0.81
333.0582 C26H7N+ 4 333.0573 2.8
334.0603 C25[13]CH7N+ 1 334.0612 -2.68
335.0626 C19H13NO3S+ 3 335.0611 4.49
343.0434 C21H11O3S+ 4 343.0423 3.19
343.0758 C25H11O2+ 3 343.0754 1.18
344.0517 C24H10NS+ 4 344.0528 -3.25
345.0577 C27H7N+ 4 345.0573 1.3
346.0624 C26[13]CH7N+ 1 346.0612 3.45
360.0444 C27H6NO+ 4 360.0444 0.1
361.0524 C27H7NO+ 4 361.0522 0.46
362.0599 C24H10O4+ 4 362.0574 7.09
363.0609 C23[13]CH10O4+ 1 363.0613 -0.93
364.0632 C20H14NO4S+ 3 364.0638 -1.79
371.0683 C26H11O3+ 4 371.0703 -5.25
374.0601 C22H14O4S+ 4 374.0607 -1.68
375.0646 C21[13]CH14O4S+ 1 375.0646 0.02
376.036 C28H8S+ 3 376.0341 4.99
377.0463 C27H7NO2+ 3 377.0471 -2.15
474.173 C28H28NO4S+ 1 474.1734 -0.73
475.1762 C27[13]CH28NO4S+ 1 475.1773 -2.13
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
112.1118 11148 141
113.1144 1840 23
121.0274 1276 16
137.0044 560 7
147.0429 25804 327
148.0468 2284 28
176.0687 396 5
176.9998 808 10
197.0586 15556 197
198.0623 2332 29
213.0358 7352 93
214.0392 1672 21
215.0168 456 5
224.0286 596 7
240.0222 792 10
241.0307 5976 75
242.0332 1032 13
251.0153 880 11
252.0237 936 11
253.0299 1096 13
266.0381 564 7
267.0451 488 6
268.0188 1156 14
269.0265 78684 999
270.0291 13244 168
271.0237 3648 46
272.0303 480 6
277.0681 556 7
284.0821 520 6
287.0505 2244 28
288.0569 880 11
289.0669 996 12
290.0389 564 7
291.049 604 7
295.0428 408 5
299.0533 632 8
300.0583 796 10
300.0768 852 10
301.082 480 6
303.0481 632 8
304.0547 928 11
305.063 4956 62
306.0636 964 12
315.0453 780 9
316.0527 1388 17
317.0591 2092 26
318.0622 592 7
319.0412 2064 26
320.0465 484 6
327.0479 752 9
328.0546 804 10
329.0827 648 8
332.0531 816 10
333.0582 5516 70
334.0603 1428 18
335.0626 540 6
343.0434 1000 12
343.0758 416 5
344.0517 1112 14
345.0577 5004 63
346.0624 1876 23
360.0444 1364 17
361.0524 7340 93
362.0599 12212 155
363.0609 3828 48
364.0632 1120 14
371.0683 404 5
374.0601 1612 20
375.0646 584 7
376.036 1060 13
377.0463 944 11
474.173 8680 110
475.1762 3472 44
//
