ACCESSION: MSBNK-RIKEN_NPDepo-NGA00393
RECORD_TITLE: Ergocalciferol; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0002-0329000000-c25ae73434e0d443a504
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  68.3 1.69 1
  68.4 3.04 3
  68.5 5.24 5
  68.6 7.31 7
  68.7 7.84 7
  68.8 6.54 6
  68.9 4.76 4
  69.0 3.75 3
  82.2 1.64 1
  82.3 3.02 3
  82.4 4.53 4
  82.5 4.98 4
  82.6 4.51 4
  82.7 4.42 4
  82.8 5.06 5
  82.9 5.21 5
  83.0 4.08 4
  106.8 2.18 2
  106.9 3.16 3
  107.0 5.03 5
  107.1 7.25 7
  107.2 8.25 8
  107.3 7.04 7
  107.4 4.39 4
  107.5 2.11 2
  118.7 2.3 2
  118.8 3.85 3
  118.9 5.17 5
  119.0 5.02 5
  119.1 3.46 3
  125.0 1.44 1
  125.1 3.72 3
  125.2 8.43 8
  125.3 12.95 12
  125.4 13.35 13
  125.5 9.0 8
  125.6 3.59 3
  132.8 3.1 3
  132.9 4.33 4
  133.0 5.62 5
  133.1 6.45 6
  133.2 6.48 6
  133.3 5.48 5
  133.4 3.67 3
  134.5 3.35 3
  134.6 4.84 4
  134.7 6.63 6
  134.8 7.57 7
  134.9 7.07 7
  135.0 5.32 5
  135.1 3.15 3
  144.5 1.9 1
  144.6 3.17 3
  144.7 4.98 4
  144.8 7.5 7
  144.9 10.47 10
  145.0 12.22 12
  145.1 10.9 10
  145.2 7.0 6
  145.3 3.19 3
  146.8 2.47 2
  146.9 4.88 4
  147.0 9.9 9
  147.1 15.34 15
  147.2 17.06 17
  147.3 13.14 13
  147.4 6.48 6
  147.5 1.63 1
  150.8 1.82 1
  150.9 3.41 3
  151.0 4.56 4
  151.1 4.12 4
  160.9 1.72 1
  161.0 3.35 3
  161.1 5.39 5
  161.2 6.69 6
  161.3 6.41 6
  161.4 4.72 4
  161.5 2.65 2
  254.5 1.93 1
  254.6 3.16 3
  254.7 4.44 4
  254.8 5.31 5
  254.9 6.05 6
  255.0 7.41 7
  255.1 9.46 9
  255.2 10.83 10
  255.3 9.83 9
  255.4 6.52 6
  255.5 2.94 2
  259.0 1.85 1
  259.1 4.19 4
  259.2 8.2 8
  259.3 11.54 11
  259.4 11.22 11
  259.5 7.29 7
  259.6 2.95 2
  272.8 3.34 3
  272.9 4.56 4
  273.0 6.0 5
  273.1 7.38 7
  273.2 9.45 9
  273.3 12.54 12
  273.4 14.47 14
  273.5 12.51 12
  273.6 7.32 7
  273.7 2.58 2
  284.6 1.26 1
  284.7 2.65 2
  284.8 6.09 6
  284.9 11.12 11
  285.0 14.58 14
  285.1 13.28 13
  285.2 8.06 8
  285.3 3.06 3
  308.9 1.47 1
  309.0 2.82 2
  309.1 4.99 4
  309.2 7.94 7
  309.3 11.13 11
  309.4 12.77 12
  309.5 11.02 11
  309.6 6.5 6
  309.7 2.28 2
  322.9 1.32 1
  323.0 2.81 2
  323.1 4.67 4
  323.2 5.84 5
  323.3 6.21 6
  323.4 6.13 6
  323.5 5.39 5
  323.6 3.73 3
  326.9 2.27 2
  327.0 3.6 3
  327.1 6.18 6
  327.2 9.16 9
  327.3 10.43 10
  327.4 8.73 8
  327.5 5.26 5
  327.6 2.4 2
  378.4 1.59 1
  378.5 3.56 3
  378.6 7.36 7
  378.7 11.52 11
  378.8 14.39 14
  378.9 16.01 15
  379.0 16.83 16
  379.1 16.57 16
  379.2 15.42 15
  379.3 13.97 13
  379.4 11.59 11
  379.5 7.35 7
  379.6 2.79 2
  396.2 1.88 1
  396.3 3.17 3
  396.4 4.85 4
  396.5 6.38 6
  396.6 7.91 7
  396.7 11.18 11
  396.8 19.22 19
  396.9 33.52 33
  397.0 50.58 50
  397.1 65.19 65
  397.2 77.94 77
  397.3 91.8 91
  397.4 99.86 99
  397.5 88.25 88
  397.6 56.13 56
  397.7 21.49 21
  397.8 3.51 3
//