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MassBank Record: MSBNK-MSSJ-MSJ00394

3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00394
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2020.03.18
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C32H48O5
CH$EXACT_MASS: 512.35018
CH$SMILES: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C
CH$IUPAC: InChI=1S/C32H48O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,12,14,21,24-27,34H,9,11,13,15-18H2,1-8H3,(H,35,36)/t21-,24-,25+,26+,27+,30-,31-,32+/m1/s1
CH$LINK: CAS 168293-14-9
CH$LINK: CHEMSPIDER 57257130
CH$LINK: INCHIKEY DLBLMTCYISHWGP-KOCSMGCBSA-N
CH$LINK: PUBCHEM CID:15226714

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 513.357452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f6x-0493000000-4c88917eec544ce6002b
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  55.0556 0.29 11
  67.0557 0.23 9
  69.0714 0.34 13
  79.0559 0.23 9
  81.0715 0.57 22
  83.0872 0.46 18
  91.0559 0.36 14
  93.0716 0.81 31
  95.0872 1.28 49
  105.0716 0.56 22
  107.0872 1.31 51
  109.1028 0.90 35
  119.0872 1.30 50
  121.1028 1.22 47
  123.1185 0.61 23
  131.0872 0.87 34
  133.1028 1.15 44
  135.1185 1.00 38
  143.0873 0.69 27
  145.1028 2.80 108
  147.1185 0.89 34
  149.1341 0.46 18
  155.0872 0.48 19
  157.1029 1.78 69
  159.1185 2.49 96
  161.1342 0.63 24
  169.1029 1.18 45
  171.1185 2.16 83
  173.1342 1.54 60
  175.1499 0.43 17
  181.1029 0.54 21
  183.1185 2.07 80
  184.1264 0.51 19
  185.1342 2.79 108
  187.1499 1.64 63
  189.1656 0.47 18
  195.1186 1.05 41
  197.1342 2.37 91
  199.1499 2.23 86
  201.1655 2.10 81
  209.1342 1.73 67
  210.1421 0.58 22
  211.1499 2.30 88
  213.1657 1.19 46
  223.1499 4.77 184
  225.1656 3.23 125
  227.1812 0.72 28
  235.1499 0.62 24
  237.1656 3.73 144
  239.1813 1.68 65
  241.1969 3.28 126
  250.1735 0.98 38
  251.1812 3.37 130
  253.1969 2.27 88
  263.1812 0.90 35
  265.1970 0.75 29
  278.2046 8.24 317
  279.2125 2.07 80
  293.2277 25.94 999
  294.2359 3.50 135
  295.2437 0.84 33
  311.2385 0.72 28
  353.2486 23.12 890
  354.2567 1.11 43
  435.3267 4.59 177
//

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