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MassBank Record: PT112530

Calciferol; LC-ESI-QTOF; MS2

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

ACCESSION: PT112530
RECORD_TITLE: Calciferol; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Crtron
CH$NAME: Ostelin
CH$NAME: Viosterin
CH$NAME: Irradiated ergosterol
CH$NAME: (5Z,7E,22E)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol
CH$NAME: Davitin
CH$NAME: Metadee
CH$NAME: Ertron
CH$NAME: Rodinec
CH$NAME: Drisdol
CH$NAME: Oleovitamin D2
CH$NAME: Calciferol
CH$NAME: Mulsiferol
CH$NAME: Daral
CH$NAME: Viosterol
CH$NAME: Condol
CH$NAME: Ergorone
CH$NAME: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CH$NAME: Crystallina
CH$NAME: Osteil
CH$NAME: Condacaps
CH$NAME: Deratol
CH$NAME: Hyperkil
CH$NAME: Condocaps
CH$NAME: Irradiated ergosta-5,7,22-trien-3-beta-ol
CH$NAME: Ercalciol
CH$NAME: Fortodyl
CH$NAME: Mykostin
CH$NAME: Vigantol
CH$NAME: Ergocalciferol
CH$NAME: Sterogyl
CH$NAME: Vitamin D2
CH$NAME: Deltalin
CH$NAME: Diactol
CH$NAME: Radsterin
CH$NAME: Geltabs
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C28H44O
CH$EXACT_MASS: 396.659
CH$SMILES: CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
CH$IUPAC: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3
CH$LINK: CAS 50-14-6
CH$LINK: INCHIKEY MECHNRXZTMCUDQ-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 397.347

PK$SPLASH: splash10-01ot-9801000000-c10341d61ee2d6369219
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  87.9997 1.51 44
  90.5064 6.202 179
  90.5253 1.296 37
  91.5027 2.545 74
  98.5079 3.088 89
  99.5113 34.59 999
  100.0137 1.313 38
  100.5083 13.91 402
  101.0111 1.123 32
  101.5049 1.567 45
  111.02 13.18 381
  112.0184 4.504 130
  113.0165 1.442 42
  121.0656 1.199 35
  148.0521 3.063 88
  163.0787 1.254 36
  191.0712 4.157 120
  207.0435 1.081 31
  207.0688 1.439 42
  326.9312 1.16 34
  341.0021 1.72 50
  341.802 1.309 38
  356.034 1.147 33
  356.7647 1.391 40
  356.8112 1.213 35
  397.1271 1.048 30
//

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