ACCESSION: MSBNK-RIKEN-PR100476
RECORD_TITLE: Calciferol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Calciferol
CH$NAME: Vitamin D2
CH$NAME: Ergocalciferol
CH$NAME: Viosterin
CH$NAME: Osteil
CH$NAME: Viosterol
CH$NAME: Ercalciol
CH$NAME: Irradiated ergosterol
CH$NAME: Condacaps
CH$NAME: Condocaps
CH$NAME: Condol
CH$NAME: Crtron
CH$NAME: Crystallina
CH$NAME: Daral
CH$NAME: (5Z,7E,22E)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol
CH$NAME: Davitin
CH$NAME: Deltalin
CH$NAME: Deratol
CH$NAME: Diactol
CH$NAME: Drisdol
CH$NAME: Ergorone
CH$NAME: Ertron
CH$NAME: Fortodyl
CH$NAME: Geltabs
CH$NAME: Hyperkil
CH$NAME: Irradiated ergosta-5,7,22-trien-3-beta-ol
CH$NAME: Metadee
CH$NAME: Mulsiferol
CH$NAME: Mykostin
CH$NAME: Oleovitamin D2
CH$NAME: Ostelin
CH$NAME: Rodinec
CH$NAME: Radsterin
CH$NAME: Sterogyl
CH$NAME: Vigantol
CH$COMPOUND_CLASS: Steroid
CH$FORMULA: C₂₈H₄₄O
CH$EXACT_MASS: 396.33922
CH$SMILES: C=C(C1=CC=C(C2)[C@](C3)([C@@](C)([C@@](C3)([H])[C@@H](C=C[C@@H](C(C)C)C)C)CC2)[H])CCC(C1)O
CH$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/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
CH$LINK: CAS 50-14-6
CH$LINK: CHEMSPIDER 4444351
CH$LINK: KEGG C05441
CH$LINK: LIPIDBANK VVD0351
CH$LINK: LIPIDMAPS LMST03010001
CH$LINK: PUBCHEM CID:5280793
CH$LINK: INCHIKEY MECHNRXZTMCUDQ-RKHKHRCZSA-N
CH$LINK: COMPTOX DTXSID5020233

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

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
  111.0200 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
  341.8020 1.309 38
  356.0340 1.147 33
  356.7647 1.391 40
  356.8112 1.213 35
  397.1271 1.048 30
//