MassBank Record: MSBNK-RIKEN_NPDepo-NGA00826
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00826
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes
CH$NAME: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C27H44O7
CH$EXACT_MASS: 480.6475
CH$SMILES: CC(C)(O)CC[C@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17?,19?,20?,21?,22-,24+,25+,26+,27+/m0/s1
CH$LINK: CAS
5289-74-7
CH$LINK: CHEMSPIDER
238902
CH$LINK: INCHIKEY
NKDFYOWSKOHCCO-XSFZOHFFSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-006t-0207900000-605eae40da2f891b7799
PK$NUM_PEAK: 354
PK$PEAK: m/z int. rel.int.
126.7 1.19 1
126.8 2.52 2
126.9 3.82 3
127.0 4.14 4
127.1 3.18 3
164.4 1.12 1
164.5 2.15 2
164.6 4.24 4
164.7 8.03 8
164.8 14.16 14
164.9 22.3 22
165.0 30.12 30
165.1 34.38 34
165.2 33.61 33
165.3 28.87 28
165.4 21.66 21
165.5 13.1 13
165.6 5.12 5
165.7 0.86 0
284.8 1.79 1
284.9 3.63 3
285.0 5.3 5
285.1 5.48 5
285.2 3.92 3
285.3 1.8 1
300.7 2.13 2
300.8 3.19 3
300.9 4.64 4
301.0 6.06 6
301.1 6.77 6
301.2 6.21 6
301.3 4.41 4
301.4 2.14 2
302.6 1.15 1
302.7 2.12 2
302.8 4.09 4
302.9 6.98 6
303.0 9.78 9
303.1 11.25 11
303.2 10.97 10
303.3 9.4 9
303.4 7.01 7
303.5 4.2 4
303.6 1.68 1
318.8 1.68 1
318.9 2.97 2
319.0 5.09 5
319.1 7.23 7
319.2 7.92 7
319.3 6.41 6
319.4 3.6 3
346.6 1.14 1
346.7 2.63 2
346.8 4.18 4
346.9 4.86 4
347.0 4.42 4
347.1 3.51 3
347.2 2.82 2
347.3 2.36 2
347.4 1.79 1
347.5 1.1 1
347.6 0.52 0
347.7 0.21 0
347.8 0.16 0
347.9 0.22 0
348.0 0.27 0
348.1 0.28 0
348.2 0.27 0
348.3 0.26 0
348.4 0.25 0
348.5 0.24 0
348.6 0.25 0
348.7 0.29 0
348.8 0.34 0
348.9 0.36 0
349.0 0.32 0
349.1 0.28 0
349.2 0.29 0
349.3 0.34 0
349.4 0.38 0
349.5 0.36 0
349.6 0.3 0
349.7 0.25 0
349.8 0.24 0
349.9 0.25 0
350.0 0.27 0
350.1 0.28 0
350.2 0.27 0
350.3 0.26 0
350.4 0.25 0
350.5 0.26 0
350.6 0.3 0
350.7 0.34 0
350.8 0.36 0
350.9 0.34 0
351.0 0.29 0
351.1 0.26 0
351.2 0.26 0
351.3 0.26 0
351.4 0.26 0
351.5 0.26 0
351.6 0.27 0
351.7 0.27 0
351.8 0.27 0
351.9 0.25 0
352.0 0.24 0
352.1 0.24 0
352.2 0.25 0
352.3 0.25 0
352.4 0.32 0
352.5 0.6 0
352.6 1.22 1
352.7 2.03 2
352.8 2.75 2
352.9 3.11 3
353.0 2.99 2
353.1 2.46 2
353.2 1.82 1
353.3 1.35 1
353.4 1.04 1
353.5 0.75 0
353.6 0.43 0
353.7 0.23 0
353.8 0.19 0
353.9 0.23 0
354.0 0.26 0
354.1 0.26 0
354.2 0.26 0
354.3 0.26 0
354.4 0.27 0
354.5 0.27 0
354.6 0.27 0
354.7 0.27 0
354.8 0.28 0
354.9 0.28 0
355.0 0.28 0
355.1 0.28 0
355.2 0.27 0
355.3 0.27 0
355.4 0.26 0
355.5 0.26 0
355.6 0.26 0
355.7 0.27 0
355.8 0.27 0
355.9 0.26 0
356.0 0.25 0
356.1 0.25 0
356.2 0.25 0
356.3 0.26 0
356.4 0.28 0
356.5 0.31 0
356.6 0.32 0
356.7 0.32 0
356.8 0.34 0
356.9 0.44 0
357.0 0.65 0
357.1 0.89 0
357.2 1.03 1
357.3 0.94 0
357.4 0.69 0
357.5 0.43 0
357.6 0.28 0
357.7 0.24 0
357.8 0.25 0
357.9 0.25 0
358.0 0.27 0
358.1 0.3 0
358.2 0.33 0
358.3 0.34 0
358.4 0.32 0
358.5 0.3 0
358.6 0.28 0
358.7 0.28 0
358.8 0.3 0
358.9 0.32 0
359.0 0.31 0
359.1 0.31 0
359.2 0.32 0
359.3 0.33 0
359.4 0.33 0
359.5 0.32 0
359.6 0.3 0
359.7 0.28 0
359.8 0.27 0
359.9 0.26 0
360.0 0.26 0
360.1 0.27 0
360.2 0.27 0
360.3 0.27 0
360.4 0.26 0
360.5 0.27 0
360.6 0.27 0
360.7 0.27 0
360.8 0.26 0
360.9 0.27 0
361.0 0.27 0
361.1 0.27 0
361.2 0.26 0
361.3 0.26 0
361.4 0.26 0
361.5 0.27 0
361.6 0.27 0
361.7 0.26 0
361.8 0.26 0
361.9 0.26 0
362.0 0.28 0
362.1 0.29 0
362.2 0.29 0
362.3 0.28 0
362.4 0.26 0
362.5 0.25 0
362.6 0.25 0
362.7 0.26 0
362.8 0.27 0
362.9 0.28 0
363.0 0.28 0
363.1 0.28 0
363.2 0.26 0
363.3 0.25 0
363.4 0.26 0
363.5 0.27 0
363.6 0.27 0
363.7 0.27 0
363.8 0.27 0
363.9 0.27 0
364.0 0.27 0
364.1 0.27 0
364.2 0.27 0
364.3 0.27 0
364.4 0.28 0
364.5 0.28 0
364.6 0.29 0
364.7 0.28 0
364.8 0.28 0
364.9 0.29 0
365.0 0.3 0
365.1 0.32 0
365.2 0.32 0
365.3 0.32 0
365.4 0.3 0
365.5 0.28 0
365.6 0.27 0
365.7 0.27 0
365.8 0.27 0
365.9 0.27 0
366.0 0.27 0
366.1 0.26 0
366.2 0.26 0
366.3 0.26 0
366.4 0.26 0
366.5 0.26 0
366.6 0.26 0
366.7 0.26 0
366.8 0.26 0
366.9 0.29 0
367.0 0.31 0
367.1 0.32 0
367.2 0.29 0
367.3 0.27 0
367.4 0.26 0
367.5 0.27 0
367.6 0.26 0
367.7 0.25 0
367.8 0.25 0
367.9 0.26 0
368.0 0.27 0
368.1 0.27 0
368.2 0.26 0
368.3 0.25 0
368.4 0.25 0
368.5 0.26 0
368.6 0.26 0
368.7 0.26 0
368.8 0.27 0
368.9 0.26 0
369.0 0.27 0
369.1 0.27 0
369.2 0.27 0
369.3 0.28 0
369.4 0.29 0
369.5 0.29 0
369.6 0.28 0
369.7 0.25 0
369.8 0.21 0
369.9 0.21 0
370.0 0.29 0
370.1 0.43 0
370.2 0.66 0
370.3 1.43 1
370.4 3.38 3
370.5 6.32 6
370.6 10.06 10
370.7 16.57 16
370.8 28.85 28
370.9 46.91 46
371.0 66.37 66
371.1 81.98 81
371.2 90.63 90
371.3 90.15 90
371.4 77.82 77
371.5 53.85 53
371.6 25.69 25
371.7 5.36 5
371.8 0.0 0
408.6 1.49 1
408.7 2.89 2
408.8 4.7 4
408.9 6.27 6
409.0 6.83 6
409.1 6.21 6
409.2 5.07 5
409.3 4.11 4
409.4 3.28 3
426.5 0.91 0
426.6 1.8 1
426.7 4.59 4
426.8 9.75 9
426.9 16.11 16
427.0 21.51 21
427.1 25.39 25
427.2 29.37 29
427.3 33.62 33
427.4 34.38 34
427.5 27.81 27
427.6 15.73 15
427.7 4.65 4
427.8 0.22 0
444.4 2.02 2
444.5 4.27 4
444.6 8.72 8
444.7 15.19 15
444.8 23.69 23
444.9 35.43 35
445.0 51.94 51
445.1 72.06 71
445.2 90.34 90
445.3 100.0 99
445.4 96.48 96
445.5 78.38 78
445.6 49.14 49
445.7 19.01 18
445.8 0.51 0
462.6 2.24 2
462.7 3.2 3
462.8 4.93 4
462.9 7.12 7
463.0 9.18 9
463.1 11.1 11
463.2 13.06 13
463.3 14.44 14
463.4 14.08 14
463.5 11.44 11
463.6 7.21 7
463.7 3.01 3
//
system version 2.2.8-SNAPSHOT
