MassBank Record: MSBNK-JEOL_Ltd-JEL00002
ACCESSION: MSBNK-JEOL_Ltd-JEL00002
RECORD_TITLE: Tristealin; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.
CH$NAME: Tristealin
CH$NAME: TAG(18:0,18:0,18:0)
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C57H110O6
CH$EXACT_MASS: 890.83024
CH$SMILES: C(CCCCCCCCCCCCCCC)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
CH$LINK: INCHIKEY
DCXXMTOCNZCJGO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8047503
CH$LINK: PUBCHEM
CID:11146
AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 913.81946
PK$SPLASH: splash10-00di-9000103310-fa84ab3c5541ee8c82c3
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
22.98925 3165781 999
27.14896 14306 5
29.07938 33996 11
41.05995 77866 25
43.05178 175691 55
53.03020 14985 5
55.09343 74088 23
57.05882 185410 59
69.08428 44852 14
71.09421 88946 28
79.05143 28487 9
82.06809 16521 5
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109.14117 16833 5
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//