ACCESSION: MSBNK-RIKEN_NPDepo-NGA00396
RECORD_TITLE: Ergocalciferol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-014i-7900000000-03a460bc5e6ed69eea76
PK$NUM_PEAK: 238
PK$PEAK: m/z int. rel.int.
  54.6 3.62 3
  54.7 6.12 6
  54.8 9.26 9
  54.9 10.86 10
  55.0 9.5 9
  55.1 6.31 6
  55.9 2.95 2
  56.0 5.68 5
  56.1 10.49 10
  56.2 14.83 14
  56.3 15.27 15
  56.4 11.4 11
  56.7 7.88 7
  56.8 12.65 12
  56.9 16.98 16
  57.0 18.29 18
  57.1 15.55 15
  57.2 10.52 10
  57.3 6.2 6
  66.8 5.24 5
  66.9 6.92 6
  67.0 9.42 9
  67.1 10.62 10
  67.2 9.02 9
  67.3 5.7 5
  68.3 2.91 2
  68.4 4.63 4
  68.5 11.41 11
  68.6 24.26 24
  68.7 43.38 43
  68.8 65.21 65
  68.9 83.58 83
  69.0 94.78 94
  69.1 97.72 97
  69.2 89.28 89
  69.3 66.45 66
  69.4 35.32 35
  69.5 10.28 10
  69.6 1.82 1
  80.3 2.87 2
  80.4 4.36 4
  80.5 7.39 7
  80.6 13.22 13
  80.7 22.88 22
  80.8 34.82 34
  80.9 43.75 43
  81.0 43.79 43
  81.1 34.25 34
  81.2 20.87 20
  81.3 10.31 10
  81.4 4.89 4
  82.6 4.67 4
  82.7 7.87 7
  82.8 13.77 13
  82.9 20.91 20
  83.0 25.76 25
  83.1 24.89 24
  83.2 18.28 18
  83.3 9.86 9
  83.4 4.1 4
  90.8 4.08 4
  90.9 5.42 5
  91.0 8.38 8
  91.1 12.49 12
  91.2 15.29 15
  91.3 14.21 14
  91.4 9.66 9
  91.5 4.86 4
  92.5 3.3 3
  92.6 4.77 4
  92.7 7.66 7
  92.8 12.64 12
  92.9 18.99 18
  93.0 23.6 23
  93.1 22.74 22
  93.2 16.15 16
  93.3 8.01 8
  93.4 2.84 2
  94.3 2.33 2
  94.4 4.5 4
  94.5 8.45 8
  94.6 15.44 15
  94.7 28.68 28
  94.8 48.36 48
  94.9 64.68 64
  95.0 63.2 63
  95.1 41.94 41
  95.2 16.08 16
  95.3 1.33 1
  106.5 1.05 1
  106.6 2.16 2
  106.7 7.69 7
  106.8 21.31 21
  106.9 42.11 42
  107.0 61.1 61
  107.1 66.79 66
  107.2 55.75 55
  107.3 35.38 35
  107.4 16.29 16
  107.5 5.07 5
  108.1 4.1 4
  108.2 6.63 6
  108.3 11.49 11
  108.4 17.28 17
  108.5 20.93 20
  108.6 19.89 19
  108.7 14.65 14
  108.8 9.04 9
  116.5 3.98 3
  116.6 6.12 6
  116.7 11.89 11
  116.8 20.54 20
  116.9 26.99 26
  117.0 25.52 25
  117.1 16.41 16
  117.2 6.36 6
  120.3 3.06 3
  120.4 4.38 4
  120.5 8.54 8
  120.6 15.22 15
  120.7 20.51 20
  120.8 20.12 20
  120.9 15.02 15
  130.3 3.24 3
  130.4 4.6 4
  130.5 8.39 8
  130.6 15.94 15
  130.7 25.39 25
  130.8 31.52 31
  130.9 30.06 30
  131.0 21.96 21
  131.1 12.49 12
  131.2 6.21 6
  132.7 3.0 2
  132.8 5.74 5
  132.9 12.07 12
  133.0 22.53 22
  133.1 33.04 33
  133.2 36.24 36
  133.3 28.95 28
  133.4 16.34 16
  133.5 6.47 6
  144.6 6.44 6
  144.7 8.43 8
  144.8 10.33 10
  144.9 10.1 10
  146.2 4.22 4
  146.3 4.98 4
  146.4 7.92 7
  146.5 14.4 14
  146.6 21.74 21
  146.7 25.61 25
  146.8 24.81 24
  146.9 21.47 21
  147.0 17.83 17
  147.1 14.77 14
  147.2 12.17 12
  147.3 9.36 9
  147.4 6.33 6
  148.5 3.19 3
  148.6 5.2 5
  148.7 11.7 11
  148.8 21.4 21
  148.9 27.79 27
  149.0 24.79 24
  149.1 14.28 14
  149.2 4.51 4
  158.4 1.44 1
  158.5 3.93 3
  158.6 13.93 13
  158.7 35.22 35
  158.8 61.22 61
  158.9 75.33 75
  159.0 67.15 67
  159.1 44.79 44
  159.2 25.63 25
  159.3 17.85 17
  159.4 16.59 16
  159.5 14.21 14
  159.6 9.31 9
  159.7 4.82 4
  160.5 4.86 4
  160.6 6.41 6
  160.7 10.37 10
  160.8 15.85 15
  160.9 19.53 19
  161.0 19.22 19
  161.1 15.72 15
  161.2 10.94 10
  161.3 6.25 6
  172.3 2.52 2
  172.4 4.52 4
  172.5 9.33 9
  172.6 15.48 15
  172.7 19.39 19
  172.8 18.84 18
  172.9 15.43 15
  173.0 12.33 12
  173.1 10.58 10
  173.2 8.89 8
  173.3 6.58 6
  174.8 4.86 4
  174.9 6.85 6
  175.0 9.66 9
  175.1 11.94 11
  175.2 11.72 11
  175.3 8.62 8
  175.4 4.86 4
  186.4 3.0 2
  186.5 4.62 4
  186.6 7.23 7
  186.7 10.94 10
  186.8 15.05 15
  186.9 16.85 16
  187.0 14.04 14
  187.1 8.32 8
  187.2 4.0 3
  212.6 2.57 2
  212.7 5.55 5
  212.8 13.04 13
  212.9 22.04 22
  213.0 26.85 26
  213.1 25.0 24
  213.2 19.43 19
  213.3 14.0 13
  213.4 9.68 9
  213.5 6.03 6
  242.2 3.44 3
  242.3 5.12 5
  242.4 6.49 6
  242.5 6.34 6
  252.8 2.92 2
  252.9 4.44 4
  253.0 8.98 8
  253.1 13.95 13
  253.2 14.99 14
  253.3 11.02 11
  253.4 5.61 5
//