MassBank Record: MSBNK-RIKEN_NPDepo-NGA01304
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01304
RECORD_TITLE: Acetylenoxolone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal
COMMENT: SubCategory_DNP: Triterpenoids
CH$NAME: Acetylenoxolone
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C32H48O5
CH$EXACT_MASS: 512.7364
CH$SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C
CH$IUPAC: InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21?,23?,24-,25?,28+,29-,30-,31+,32+/m0/s1
CH$LINK: CAS
6277-14-1
CH$LINK: CHEMSPIDER
85123
CH$LINK: INCHIKEY
FTQDJVZNPJRVPG-PPPKKFIDSA-N
AC$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$SPLASH: splash10-03di-0120090000-d190e6b624a228656d8c
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
134.7 3.02 3
134.8 3.92 3
134.9 4.99 4
135.0 5.9 5
135.1 5.93 5
135.2 4.79 4
135.3 2.98 2
188.7 1.22 1
188.8 3.72 3
188.9 8.49 8
189.0 13.69 13
189.1 16.21 16
189.2 14.83 14
189.3 10.96 10
189.4 6.57 6
189.5 2.84 2
216.8 1.15 1
216.9 2.5 2
217.0 4.18 4
217.1 5.77 5
217.2 6.99 6
217.3 7.41 7
217.4 6.49 6
217.5 4.1 4
217.6 1.5 1
234.7 1.01 1
234.8 2.54 2
234.9 4.31 4
235.0 5.28 5
235.1 5.56 5
235.2 6.09 6
235.3 6.67 6
235.4 5.94 5
235.5 3.62 3
262.6 1.66 1
262.7 2.94 2
262.8 4.14 4
262.9 4.62 4
263.0 4.08 4
263.1 3.17 3
263.2 2.86 2
263.3 3.25 3
263.4 3.38 3
263.5 2.51 2
263.6 1.13 1
263.7 0.21 0
263.8 0.04 0
263.9 0.1 0
264.0 0.19 0
264.1 0.21 0
264.2 0.2 0
264.3 0.21 0
264.4 0.21 0
264.5 0.21 0
264.6 0.22 0
264.7 0.22 0
264.8 0.24 0
264.9 0.25 0
265.0 0.25 0
265.1 0.23 0
265.2 0.23 0
265.3 0.23 0
265.4 0.22 0
265.5 0.22 0
265.6 0.21 0
265.7 0.22 0
265.8 0.22 0
265.9 0.23 0
266.0 0.22 0
266.1 0.2 0
266.2 0.2 0
266.3 0.22 0
266.4 0.25 0
266.5 0.26 0
266.6 0.26 0
266.7 0.23 0
266.8 0.21 0
266.9 0.22 0
267.0 0.26 0
267.1 0.29 0
267.2 0.28 0
267.3 0.25 0
267.4 0.23 0
267.5 0.22 0
267.6 0.22 0
267.7 0.21 0
267.8 0.21 0
267.9 0.21 0
268.0 0.21 0
268.1 0.21 0
268.2 0.21 0
268.3 0.21 0
268.4 0.22 0
268.5 0.24 0
268.6 0.25 0
268.7 0.25 0
268.8 0.24 0
268.9 0.23 0
269.0 0.23 0
269.1 0.23 0
269.2 0.24 0
269.3 0.25 0
269.4 0.26 0
269.5 0.25 0
269.6 0.22 0
269.7 0.21 0
269.8 0.21 0
269.9 0.21 0
270.0 0.21 0
270.1 0.2 0
270.2 0.18 0
270.3 0.17 0
270.4 0.18 0
270.5 0.26 0
270.6 0.49 0
270.7 0.77 0
270.8 0.96 0
270.9 1.17 1
271.0 1.67 1
271.1 2.38 2
271.2 2.69 2
271.3 2.15 2
271.4 1.12 1
271.5 0.32 0
271.6 0.11 0
271.7 0.11 0
271.8 0.19 0
271.9 0.22 0
272.0 0.22 0
272.1 0.21 0
272.2 0.21 0
272.3 0.2 0
272.4 0.2 0
272.5 0.21 0
272.6 0.23 0
272.7 0.24 0
272.8 0.27 0
272.9 0.3 0
273.0 0.3 0
273.1 0.27 0
273.2 0.24 0
273.3 0.22 0
273.4 0.22 0
273.5 0.23 0
273.6 0.23 0
273.7 0.22 0
273.8 0.21 0
273.9 0.21 0
274.0 0.22 0
274.1 0.23 0
274.2 0.23 0
274.3 0.22 0
274.4 0.22 0
274.5 0.22 0
274.6 0.24 0
274.7 0.29 0
274.8 0.36 0
274.9 0.4 0
275.0 0.41 0
275.1 0.46 0
275.2 0.56 0
275.3 0.64 0
275.4 0.56 0
275.5 0.38 0
275.6 0.23 0
275.7 0.18 0
275.8 0.19 0
275.9 0.21 0
276.0 0.21 0
276.1 0.2 0
276.2 0.18 0
276.3 0.17 0
276.4 0.18 0
276.5 0.31 0
276.6 0.6 0
276.7 1.2 1
276.8 2.1 2
276.9 3.08 3
277.0 3.79 3
277.1 3.87 3
277.2 3.14 3
316.7 1.34 1
316.8 2.55 2
316.9 4.2 4
317.0 5.86 5
317.1 6.7 6
317.2 6.14 6
317.3 4.57 4
317.4 2.98 2
512.3 0.48 0
512.4 1.59 1
512.5 3.97 3
512.6 7.41 7
512.7 11.78 11
512.8 19.03 19
512.9 32.63 32
513.0 52.75 52
513.1 73.76 73
513.2 89.13 89
513.3 97.43 97
513.4 100.0 99
513.5 94.23 94
513.6 75.12 75
513.7 44.84 44
513.8 15.47 15
513.9 0.22 0
//
