ACCESSION: MSBNK-RIKEN_NPDepo-NGA00394
RECORD_TITLE: Ergocalciferol; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal
COMMENT: Formula(Parent): C28H44O
COMMENT: Bottle Name:Calciferol
COMMENT: PRIME Parent Name:Calciferol
COMMENT: PRIME in-house No.:V0127
COMMENT: SubCategory_DNP: The sterols, Cholestanes

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$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₈H₄₄O
CH$EXACT_MASS: 396.6623
CH$SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)/C=C/[C@H](C)C(C)C
CH$IUPAC: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26?,27?,28+/m0/s1
CH$LINK: CAS 50-14-6
CH$LINK: CHEMSPIDER 4444351 4447436 11677228 16744267
CH$LINK: INCHIKEY MECHNRXZTMCUDQ-DAZNFBTHSA-N
CH$LINK: PUBCHEM CID:58855793

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$SPLASH: splash10-0002-2339000000-6852ed8b1e2f3efe0a43
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  68.4 3.49 3
  68.5 5.12 5
  68.6 7.86 7
  68.7 11.52 11
  68.8 14.6 14
  68.9 15.37 15
  69.0 13.85 13
  69.1 11.72 11
  69.2 10.12 10
  69.3 8.56 8
  69.4 6.27 6
  82.5 1.56 1
  82.6 3.36 3
  82.7 8.27 8
  82.8 15.33 15
  82.9 20.64 20
  83.0 20.52 20
  83.1 15.45 15
  83.2 9.43 9
  83.3 5.41 5
  106.7 4.52 4
  106.8 6.44 6
  106.9 8.44 8
  107.0 9.77 9
  107.1 10.04 10
  107.2 9.53 9
  107.3 8.46 8
  107.4 6.74 6
  107.5 4.53 4
  108.6 2.73 2
  108.7 4.37 4
  108.8 7.29 7
  108.9 10.18 10
  109.0 10.69 10
  109.1 7.96 7
  109.2 4.02 4
  146.7 4.03 4
  146.8 6.62 6
  146.9 8.48 8
  147.0 8.73 8
  147.1 9.03 9
  147.2 11.05 11
  147.3 13.17 13
  147.4 12.14 12
  147.5 7.72 7
  147.6 3.15 3
  176.7 3.83 3
  176.8 5.49 5
  176.9 7.13 7
  177.0 7.82 7
  177.1 6.92 6
  177.2 4.9 4
  188.6 0.68 0
  188.7 2.14 2
  188.8 7.85 7
  188.9 17.56 17
  189.0 25.49 25
  189.1 24.76 24
  189.2 15.59 15
  189.3 5.48 5
  230.7 1.96 1
  230.8 3.37 3
  230.9 7.23 7
  231.0 11.44 11
  231.1 12.06 12
  231.2 8.21 8
  231.3 3.37 3
  242.7 3.37 3
  242.8 5.73 5
  242.9 8.29 8
  243.0 9.38 9
  243.1 8.26 8
  243.2 5.93 5
  255.0 2.75 2
  255.1 5.04 5
  255.2 8.67 8
  255.3 10.22 10
  255.4 7.81 7
  255.5 3.78 3
  270.7 2.49 2
  270.8 4.97 4
  270.9 11.33 11
  271.0 19.51 19
  271.1 24.15 24
  271.2 22.84 22
  271.3 18.97 18
  271.4 16.07 16
  271.5 13.13 13
  271.6 8.34 8
  271.7 3.38 3
  298.9 2.33 2
  299.0 3.85 3
  299.1 6.55 6
  299.2 9.6 9
  299.3 10.93 10
  299.4 9.2 9
  299.5 5.55 5
  308.7 3.13 3
  308.8 4.58 4
  308.9 6.54 6
  309.0 8.54 8
  309.1 10.95 10
  309.2 14.59 14
  309.3 18.18 18
  309.4 18.15 18
  309.5 13.06 13
  309.6 6.17 6
  313.0 3.07 3
  313.1 4.9 4
  313.2 6.99 6
  313.3 7.95 7
  313.4 6.89 6
  313.5 4.52 4
  326.7 3.89 3
  326.8 6.22 6
  326.9 8.7 8
  327.0 10.05 10
  327.1 9.55 9
  327.2 7.49 7
  327.3 4.83 4
  378.9 2.91 2
  379.0 4.49 4
  379.1 8.74 8
  379.2 17.36 17
  379.3 27.32 27
  379.4 30.74 30
  379.5 23.45 23
  379.6 10.93 10
  379.7 2.12 2
  396.5 3.11 3
  396.6 5.98 5
  396.7 9.89 9
  396.8 12.74 12
  396.9 15.75 15
  397.0 26.89 26
  397.1 53.05 52
  397.2 85.33 85
  397.3 99.88 99
  397.4 81.74 81
  397.5 43.15 43
  397.6 10.43 10
  397.7 0.08 0
//