ACCESSION: MSBNK-RIKEN_NPDepo-CB000392
RECORD_TITLE: Ergocalciferol; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0173190000-dae6d9727c01a372e918
PK$NUM_PEAK: 412
PK$PEAK: m/z int. rel.int.
  100.9000 5091.2710 29
  101.0000 8061.1665 46
  101.1000 6364.0806 36
  101.5000 4454.8569 25
  101.6000 4454.8623 25
  101.7000 4879.1304 27
  111.8000 4030.5898 22
  113.7000 4454.8633 25
  114.0000 5091.2715 29
  114.8000 5515.5444 31
  135.7000 4242.7251 24
  135.9000 3818.4529 21
  136.0000 4879.1362 27
  136.3000 4666.9990 26
  146.5000 11455.3633 66
  146.6000 11243.2256 65
  146.7000 19092.2734 111
  146.8000 22486.4473 131
  146.9000 16758.7695 98
  147.0000 14000.9980 81
  147.1000 14213.1338 83
  147.2000 16334.4980 95
  147.3000 7849.0439 45
  147.4000 11879.6357 69
  147.9000 5303.4082 30
  148.1000 3818.4543 21
  148.2000 4879.1357 27
  148.4000 4879.1353 27
  148.7000 10606.8115 61
  148.8000 4454.8618 25
  148.9000 7000.4951 40
  149.1000 5515.5415 31
  149.2000 6788.3594 39
  149.3000 4030.5898 22
  149.7000 3818.4536 21
  187.5000 6364.0908 36
  187.6000 11243.2256 65
  187.7000 12303.9082 71
  187.8000 9970.4082 57
  187.9000 13152.4541 76
  188.0000 12303.9082 71
  188.1000 9121.8623 52
  188.2000 9121.8623 52
  188.3000 3818.4543 21
  188.4000 4454.8623 25
  188.6000 4879.1357 27
  189.7000 4030.5898 22
  189.9000 4030.5911 22
  197.6000 13788.8574 80
  197.7000 7424.7686 42
  197.8000 5303.4009 30
  197.9000 5939.8154 34
  198.1000 4454.8604 25
  198.3000 8909.7266 51
  220.5000 8697.5898 50
  220.6000 9333.9980 54
  220.7000 14213.1377 83
  220.8000 16334.4971 95
  220.9000 18031.5918 105
  221.0000 14637.4072 85
  221.1000 14001.0000 81
  221.2000 9758.2715 56
  221.3000 14425.2695 84
  221.4000 10818.9531 62
  221.5000 5727.6812 32
  221.8000 4666.9995 26
  221.9000 4879.1362 27
  222.1000 5515.5449 31
  222.5000 6576.2275 37
  222.6000 4242.7266 24
  222.7000 4879.1357 27
  222.8000 6151.9536 35
  222.9000 8485.4531 49
  223.0000 6788.3628 39
  223.2000 9546.1348 55
  223.3000 8061.1812 46
  223.4000 4242.7266 24
  261.9000 4454.8623 25
  264.4000 6151.9541 35
  264.8000 5939.8179 34
  264.9000 5515.5449 31
  265.1000 5727.6812 32
  279.2000 4454.8608 25
  280.3000 17183.0410 100
  280.4000 64913.7305 382
  280.5000 103522.5234 611
  280.6000 155495.9375 918
  280.7000 169072.6719 999
  280.8000 143616.2969 848
  280.9000 151253.2188 893
  281.0000 158465.8750 936
  281.1000 137888.6094 814
  281.2000 126221.1250 745
  281.3000 122614.7969 724
  281.4000 77217.6328 455
  281.5000 59398.1797 350
  281.6000 53670.5000 316
  281.7000 48579.2227 286
  281.8000 39669.4961 233
  281.9000 60670.9961 357
  282.0000 38820.9531 228
  282.1000 51973.4063 306
  282.2000 36699.5938 216
  282.3000 43063.6797 253
  282.4000 25032.0859 147
  282.5000 30547.6348 179
  282.6000 19092.2695 111
  282.7000 28850.5430 169
  282.8000 34153.9609 201
  282.9000 34790.3555 204
  283.0000 28426.2676 167
  283.1000 24395.6797 143
  283.2000 23335.0000 137
  283.3000 25456.3574 149
  283.4000 7424.7729 42
  283.5000 7000.5000 40
  283.6000 5515.5454 31
  283.7000 5303.4082 30
  283.8000 5303.4082 30
  283.9000 7424.7725 42
  284.0000 5515.5449 31
  284.1000 8061.1821 46
  284.3000 6151.9541 35
  296.6000 6151.9541 35
  296.8000 5303.4082 30
  297.1000 5091.2725 29
  297.2000 3818.4541 21
  297.3000 3818.4541 21
  298.4000 9121.8623 52
  298.5000 12091.7715 70
  298.6000 8909.7266 51
  298.7000 11455.3633 66
  298.8000 15061.6787 88
  298.9000 12728.1807 74
  299.0000 11031.0908 64
  299.1000 13788.8613 80
  299.2000 11667.5000 68
  299.3000 8061.1807 46
  299.6000 5727.6812 32
  299.7000 9121.8623 52
  299.9000 5515.5449 31
  300.7000 4030.5911 22
  321.3000 4454.8623 25
  321.4000 19304.4063 113
  321.5000 30335.4961 178
  321.6000 50488.4414 297
  321.7000 60670.9961 357
  321.8000 61943.8164 365
  321.9000 44124.3555 259
  322.0000 54519.0430 321
  322.1000 51124.8633 301
  322.2000 26517.0410 155
  322.3000 34366.0938 202
  322.4000 18667.9980 109
  322.5000 19516.5430 114
  322.6000 21213.6328 124
  322.7000 14001.0000 81
  322.8000 15273.8164 89
  322.9000 21001.5000 123
  323.0000 15698.0908 91
  323.1000 16758.7695 98
  323.2000 17183.0469 100
  323.3000 9121.8643 52
  323.4000 10182.5449 59
  323.5000 8697.5898 50
  323.6000 9334.0010 54
  323.7000 9333.9990 54
  323.8000 10182.5449 59
  323.9000 8697.5898 50
  324.0000 8061.1812 46
  324.1000 10182.5449 59
  324.2000 5091.2725 29
  324.3000 3818.4541 21
  324.5000 4666.9995 26
  324.7000 4242.7266 24
  324.8000 3818.4536 21
  325.3000 4454.8633 25
  326.3000 8485.4531 49
  326.4000 8273.3174 47
  326.5000 15910.2256 93
  326.6000 9121.8623 52
  326.7000 5515.5454 31
  326.8000 13152.4541 76
  326.9000 11667.5000 68
  327.0000 8909.7246 51
  327.1000 7000.5000 40
  327.2000 6788.3628 39
  327.3000 4454.8623 25
  327.5000 4242.7266 24
  327.6000 5939.8179 34
  328.9000 4666.9995 26
  329.0000 4454.8633 25
  340.4000 11879.6357 69
  340.5000 9758.2715 56
  340.6000 11667.5000 68
  340.7000 12728.1807 74
  340.8000 15910.2236 93
  340.9000 12940.3154 75
  341.0000 14637.4072 85
  341.1000 17183.0430 100
  341.2000 12303.9082 71
  341.3000 5091.2725 29
  341.4000 5515.5449 31
  341.5000 6364.0898 36
  341.6000 6151.9541 35
  341.7000 5515.5449 31
  341.9000 5515.5449 31
  342.0000 4879.1362 27
  342.2000 3818.4536 21
  342.3000 4879.1362 27
  342.5000 3818.4536 21
  342.9000 4454.8633 25
  343.0000 4242.7275 24
  354.6000 5939.8179 34
  354.7000 12303.9063 71
  354.8000 4879.1343 27
  354.9000 8061.1812 46
  355.0000 5939.8169 34
  355.1000 5727.6821 32
  355.2000 7000.4985 40
  355.3000 7849.0439 45
  355.6000 4030.5898 22
  356.2000 4030.5898 22
  356.7000 3818.4536 21
  367.5000 3818.4543 21
  367.6000 4666.9995 26
  367.7000 4666.9995 26
  367.8000 4879.1357 27
  367.9000 5303.4082 30
  368.0000 5727.6812 32
  368.1000 7424.7729 42
  368.2000 3818.4536 21
  371.0000 4879.1343 27
  371.4000 4242.7266 24
  381.5000 5091.2725 29
  381.8000 5727.6816 32
  381.9000 5303.4082 30
  382.0000 7212.6348 41
  382.1000 4879.1362 27
  414.2000 4454.8623 25
  414.3000 23334.9941 137
  414.4000 22698.5879 133
  414.5000 32032.5840 188
  414.6000 36063.1797 212
  414.7000 42003.0000 247
  414.8000 39669.4961 233
  414.9000 28638.4063 168
  415.0000 31608.3105 185
  415.1000 24607.8145 144
  415.2000 25668.4980 150
  415.3000 18667.9961 109
  415.4000 11243.2256 65
  415.5000 18031.5898 105
  415.6000 13788.8623 80
  415.7000 15273.8174 89
  415.8000 15273.8164 89
  415.9000 9334.0010 54
  416.0000 9758.2725 56
  416.1000 8485.4531 49
  416.2000 9546.1357 55
  416.3000 8061.1821 46
  416.4000 8273.3164 47
  416.5000 10606.8164 61
  416.6000 10818.9541 62
  416.7000 9333.9990 54
  416.8000 7636.9087 44
  416.9000 7849.0449 45
  417.0000 8909.7266 51
  417.1000 7636.9082 44
  417.2000 6364.0908 36
  417.9000 5091.2725 29
  428.4000 5515.5444 31
  428.5000 5939.8169 34
  428.8000 6151.9536 35
  428.9000 5939.8184 34
  429.1000 8061.1812 46
  429.2000 3818.4541 21
  429.4000 3818.4534 21
  430.0000 6364.0908 36
  444.6000 5091.2725 29
  502.3000 11667.5000 68
  502.4000 19092.2695 111
  502.5000 23335.0000 137
  502.6000 32244.7246 189
  502.7000 39457.3594 232
  502.8000 46033.5898 271
  502.9000 42427.2656 249
  503.0000 38608.8086 227
  503.1000 33093.2734 194
  503.2000 32881.1367 193
  503.3000 15485.9521 90
  503.4000 15910.2236 93
  503.5000 11455.3633 66
  503.6000 18031.5918 105
  503.7000 20365.0840 119
  503.8000 38396.6875 226
  503.9000 28638.4063 168
  504.0000 22486.4473 131
  504.1000 14425.2715 84
  504.2000 15910.2236 93
  504.3000 7424.7710 42
  504.4000 8909.7266 51
  504.5000 15910.2256 93
  504.6000 11243.2266 65
  504.7000 16122.3652 94
  504.8000 11667.4980 68
  504.9000 13364.5889 78
  505.0000 11455.3633 66
  505.1000 12091.7715 70
  505.2000 17395.1797 101
  505.3000 5091.2725 29
  505.5000 5727.6816 32
  505.6000 4666.9990 26
  505.7000 6576.2275 37
  505.8000 6364.0908 36
  506.0000 7636.9072 44
  506.1000 4666.9990 26
  506.2000 3818.4543 21
  518.4000 6151.9541 35
  518.5000 22062.1777 129
  518.6000 33517.5469 197
  518.7000 31820.4512 187
  518.8000 34790.3633 204
  518.9000 32881.1289 193
  519.0000 22274.3164 130
  519.1000 27365.5918 160
  519.2000 22698.5879 133
  519.3000 17183.0410 100
  519.4000 10182.5459 59
  519.5000 12516.0439 73
  519.6000 17183.0469 100
  519.7000 23122.8574 135
  519.8000 12516.0449 73
  519.9000 13788.8623 80
  520.0000 12940.3184 75
  520.1000 15273.8174 89
  520.2000 11667.5000 68
  520.3000 8485.4531 49
  520.4000 6151.9541 35
  520.5000 5727.6812 32
  520.6000 8485.4531 49
  520.7000 6576.2275 37
  520.8000 14637.4072 85
  520.9000 5727.6816 32
  521.0000 10394.6816 60
  521.1000 14001.0000 81
  521.2000 12303.9082 71
  521.3000 6788.3628 39
  521.5000 4666.9995 26
  521.6000 4454.8623 25
  521.8000 7000.5000 40
  521.9000 4454.8633 25
  522.0000 4242.7266 24
  522.1000 5091.2725 29
  535.3000 8485.4531 49
  535.4000 39881.6328 234
  535.5000 64489.4375 380
  535.6000 84006.0000 495
  535.7000 96309.8906 568
  535.8000 105856.0469 625
  535.9000 104583.2266 617
  536.0000 104371.0859 616
  536.1000 104371.0781 616
  536.2000 85490.9453 504
  536.3000 61943.8086 365
  536.4000 32244.7246 189
  536.5000 42639.4063 251
  536.6000 43912.2227 258
  536.7000 60883.1328 359
  536.8000 59610.3125 351
  536.9000 50276.3164 296
  537.0000 43275.8164 254
  537.1000 47094.2617 277
  537.2000 39669.4961 233
  537.3000 29486.9512 173
  537.4000 28214.1309 165
  537.5000 33093.2656 194
  537.6000 38608.8125 227
  537.7000 42003.0000 247
  537.8000 39457.3594 232
  537.9000 29911.2207 175
  538.0000 34153.9531 201
  538.1000 39881.6328 234
  538.2000 29699.0898 174
  538.3000 15910.2266 93
  538.4000 5303.4082 30
  538.5000 11667.5000 68
  538.6000 11667.5000 68
  538.7000 17819.4531 104
  538.8000 14849.5449 86
  538.9000 10394.6797 60
  539.0000 15485.9541 90
  539.1000 9758.2725 56
  539.2000 10606.8164 61
  539.3000 9121.8623 52
  539.5000 5515.5454 31
  539.6000 5303.4082 30
  539.7000 6576.2261 37
  539.8000 6364.0908 36
  539.9000 8909.7266 51
  540.0000 8273.3184 47
  540.1000 4030.5911 22
  540.2000 6788.3633 39
  757.6000 4454.8633 25
  757.8000 5303.4067 30
  758.4000 4030.5898 22
  759.2000 6576.2275 37
  759.7000 5939.8179 34
  760.0000 4666.9995 26
  760.2000 3818.4541 21
  1071.6000 4030.5906 22
  1072.6000 5303.4082 30
//