MassBank Record: MSBNK-RIKEN_NPDepo-NGA01706
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01706
RECORD_TITLE: Ecdysterone 22-O-benzoate; 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$NAME: Ecdysterone 22-O-benzoate
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C34H48O8
CH$EXACT_MASS: 584.7569
CH$SMILES: CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C34H48O8/c1-30(2,39)14-13-28(42-29(38)20-9-7-6-8-10-20)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-37,39-41H,11-16,18-19H2,1-5H3/t21?,23?,25?,26?,27?,28-,31+,32+,33+,34+/m0/s1
CH$LINK: INCHIKEY
GHZYCHXISZLQFT-IKFSIKHDSA-N
CH$LINK: PUBCHEM
CID:44663461
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: splash10-004i-0103940000-dd5e8ab36c23140c1daa
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
104.3 1.56 1
104.4 2.72 2
104.5 3.87 3
104.6 5.09 5
104.7 6.96 6
104.8 9.68 9
104.9 12.21 12
105.0 12.93 12
105.1 11.2 11
105.2 7.9 7
105.3 4.53 4
105.4 2.04 2
164.5 0.77 0
164.6 2.1 2
164.7 4.48 4
164.8 7.71 7
164.9 11.48 11
165.0 14.94 14
165.1 16.54 16
165.2 15.42 15
165.3 12.36 12
165.4 8.72 8
165.5 5.29 5
165.6 2.34 2
246.8 2.57 2
246.9 4.02 4
247.0 5.67 5
247.1 7.04 7
247.2 7.45 7
247.3 6.31 6
247.4 3.93 3
247.5 1.49 1
278.6 1.7 1
278.7 3.01 3
278.8 4.06 4
278.9 4.95 4
279.0 6.25 6
279.1 7.61 7
279.2 7.59 7
279.3 5.52 5
279.4 2.63 2
300.6 0.96 0
300.7 2.1 2
300.8 3.6 3
300.9 5.39 5
301.0 7.4 7
301.1 9.14 9
301.2 9.79 9
301.3 8.81 8
301.4 6.52 6
301.5 3.78 3
301.6 1.61 1
302.3 0.63 0
302.4 2.23 2
302.5 4.46 4
302.6 6.54 6
302.7 8.55 8
302.8 11.59 11
302.9 16.44 16
303.0 22.82 22
303.1 29.11 29
303.2 32.49 32
303.3 30.46 30
303.4 23.22 23
303.5 13.82 13
303.6 5.91 5
303.7 1.18 1
328.7 1.97 1
328.8 3.15 3
328.9 4.53 4
329.0 6.16 6
329.1 7.61 7
329.2 7.89 7
329.3 6.38 6
329.4 3.72 3
352.6 1.22 1
352.7 3.03 3
352.8 6.91 6
352.9 12.63 12
353.0 18.29 18
353.1 21.1 21
353.2 19.16 19
353.3 13.28 13
353.4 6.62 6
353.5 1.97 1
370.5 2.0 1
370.6 3.43 3
370.7 5.48 5
370.8 7.73 7
370.9 9.43 9
371.0 10.57 10
371.1 12.08 12
371.2 14.27 14
371.3 15.28 15
371.4 12.9 12
371.5 7.61 7
371.6 2.49 2
390.6 1.25 1
390.7 2.25 2
390.8 4.68 4
390.9 8.36 8
391.0 11.95 11
391.1 14.06 14
391.2 14.45 14
391.3 13.25 13
391.4 10.35 10
391.5 5.98 5
391.6 2.04 2
408.3 0.63 0
408.4 1.69 1
408.5 3.96 3
408.6 7.94 7
408.7 13.94 13
408.8 21.7 21
408.9 30.5 30
409.0 39.86 39
409.1 50.0 49
409.2 60.78 60
409.3 69.24 69
409.4 69.06 68
409.5 55.49 55
409.6 32.22 32
409.7 10.35 10
409.8 0.12 0
426.3 0.72 0
426.4 2.68 2
426.5 5.73 5
426.6 9.42 9
426.7 14.39 14
426.8 22.6 22
426.9 35.54 35
427.0 52.91 52
427.1 72.51 72
427.2 90.16 90
427.3 100.0 99
427.4 96.3 96
427.5 76.99 76
427.6 47.09 47
427.7 17.99 17
427.8 1.07 1
444.4 1.15 1
444.5 3.49 3
444.6 6.45 6
444.7 9.21 9
444.8 13.25 13
444.9 21.97 21
445.0 36.17 36
445.1 51.44 51
445.2 61.69 61
445.3 62.86 62
445.4 53.27 53
445.5 34.67 34
445.6 14.21 14
445.7 0.98 0
480.6 1.5 1
480.7 2.87 2
480.8 4.16 4
480.9 4.69 4
481.0 4.29 4
481.1 3.59 3
481.2 3.36 3
481.3 3.59 3
481.4 3.53 3
481.5 2.72 2
530.6 1.16 1
530.7 2.6 2
530.8 4.7 4
530.9 6.95 6
531.0 9.03 9
531.1 10.99 10
531.2 12.61 12
531.3 13.18 13
531.4 12.01 11
531.5 9.12 9
531.6 5.3 5
531.7 1.89 1
548.5 1.76 1
548.6 2.94 2
548.7 5.18 5
548.8 9.02 9
548.9 14.15 14
549.0 19.69 19
549.1 25.66 25
549.2 32.62 32
549.3 38.59 38
549.4 38.47 38
549.5 29.4 29
549.6 15.4 15
549.7 4.17 4
566.4 1.4 1
566.5 3.18 3
566.6 5.45 5
566.7 8.07 8
566.8 12.11 12
566.9 19.33 19
567.0 30.14 30
567.1 42.37 42
567.2 52.51 52
567.3 57.78 57
567.4 56.37 56
567.5 46.95 46
567.6 30.66 30
567.7 13.11 13
567.8 1.47 1
//
