ACCESSION: MSBNK-RIKEN_NPDepo-CB000431
RECORD_TITLE: Geniposide; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoids, Iridoid monoterpenoids

CH$NAME: Geniposide
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₇H₂₄O₁₀
CH$EXACT_MASS: 388.3748
CH$SMILES: COC(=O)C1=CO[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
CH$IUPAC: InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17?/m1/s1
CH$LINK: CAS 24512-63-8
CH$LINK: CHEMSPIDER 23089587
CH$LINK: INCHIKEY IBFYXTRXDNAPMM-NOPYRFGNSA-N
CH$LINK: PUBCHEM CID:16394645

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$SPLASH: splash10-004i-0492000300-8d967b2421b8c3ac7c64
PK$NUM_PEAK: 222
PK$PEAK: m/z int. rel.int.
  118.4000 170591.1250 56
  118.5000 344682.5313 115
  118.6000 359420.4063 120
  118.7000 314838.2813 105
  118.8000 152352.9688 50
  118.9000 135404.3906 44
  119.1000 130798.7422 43
  119.2000 169669.9844 56
  119.3000 190671.4844 63
  119.4000 188460.7969 62
  119.5000 82716.4297 26
  119.6000 78295.0703 25
  120.1000 80505.7500 26
  120.2000 70741.8828 22
  120.3000 80689.9688 26
  120.4000 76268.6094 24
  120.5000 140378.4531 46
  120.6000 136693.9844 45
  120.7000 89164.2734 29
  120.8000 149773.8594 49
  120.9000 105560.1563 34
  121.0000 128035.4609 42
  121.1000 162116.8438 53
  121.2000 125272.1016 41
  121.3000 119561.1641 39
  121.4000 67610.0938 21
  148.4000 201356.4844 66
  148.5000 510299.6875 170
  148.6000 582331.0000 195
  148.7000 565935.0625 189
  148.8000 642940.6875 215
  148.9000 770239.1875 258
  149.0000 847613.1250 284
  149.1000 1266906.3750 425
  149.2000 505141.2813 169
  149.3000 487455.8438 163
  149.4000 576067.3750 193
  149.5000 143878.6875 47
  149.6000 71847.2109 23
  149.7000 70189.2188 22
  150.0000 66136.2891 21
  150.2000 79216.1875 25
  158.6000 75531.7188 24
  158.7000 94875.2109 30
  158.8000 93954.0703 30
  158.9000 125087.8984 41
  159.0000 103902.1563 34
  159.1000 122140.3125 40
  159.2000 72952.5859 23
  176.4000 162853.7500 53
  176.5000 308022.0000 102
  176.6000 521721.5000 174
  176.7000 530380.0000 177
  176.8000 432557.2813 144
  176.9000 551749.8750 184
  177.0000 510483.7500 171
  177.1000 511405.0000 171
  177.2000 658599.6875 220
  177.3000 999045.1875 335
  177.4000 1071813.3750 360
  177.5000 88427.3594 28
  178.0000 69636.5625 22
  178.3000 77373.9375 25
  180.5000 115692.4844 37
  180.6000 228253.1563 75
  180.7000 239306.5781 79
  180.8000 178696.9531 59
  180.9000 202646.0313 67
  181.0000 213699.4688 71
  181.1000 176486.2969 58
  181.2000 160643.0313 53
  181.3000 145905.1719 48
  181.4000 110718.4453 36
  181.7000 135588.6406 44
  190.4000 140562.6719 46
  190.5000 107955.0859 35
  190.6000 175749.3906 58
  190.7000 160643.0625 53
  190.8000 223279.1250 74
  190.9000 230095.4219 76
  191.0000 238201.2188 79
  191.1000 229542.7188 76
  191.2000 175565.1563 58
  191.3000 113481.7969 37
  191.4000 125272.1016 41
  208.3000 225121.3594 74
  208.4000 431820.3438 144
  208.5000 1026678.6250 344
  208.6000 1903583.3750 640
  208.7000 1962350.3750 660
  208.8000 1924400.8750 647
  208.9000 2840176.5000 956
  209.0000 1494975.3750 502
  209.1000 1275012.0000 428
  209.2000 1170188.7500 393
  209.3000 1153793.0000 387
  209.4000 880589.1250 295
  209.5000 390554.2500 130
  209.6000 238938.1406 79
  209.7000 242622.6250 80
  209.8000 169485.8125 56
  209.9000 161011.5156 53
  210.0000 210751.9063 70
  210.1000 157695.4688 52
  210.2000 152352.9844 50
  210.3000 151063.4375 49
  210.4000 138904.6563 45
  226.3000 418003.5938 139
  226.4000 1457577.5000 490
  226.5000 2068832.0000 696
  226.6000 2412225.2500 811
  226.7000 2674191.0000 900
  226.8000 2817517.0000 948
  226.9000 2967659.2500 999
  227.0000 2812174.5000 946
  227.1000 2499915.5000 841
  227.2000 2486651.2500 836
  227.3000 2268346.0000 763
  227.4000 1840026.2500 619
  227.5000 740763.5000 248
  227.6000 560040.0625 187
  227.7000 403081.4063 134
  227.8000 387238.2500 129
  227.9000 361078.3750 120
  228.0000 469586.1563 157
  228.1000 369736.9375 123
  228.2000 401054.9688 134
  228.3000 414871.7500 138
  228.4000 301942.6250 100
  228.9000 72399.9063 23
  229.1000 71478.7891 23
  278.6000 76452.8203 24
  370.4000 73873.7031 23
  370.5000 85295.5547 27
  370.6000 93585.6484 30
  370.7000 95796.3047 31
  370.8000 110718.4453 36
  370.9000 166722.4375 55
  371.0000 79768.8672 25
  371.1000 75900.1563 24
  371.2000 92664.5234 30
  371.3000 77742.3984 25
  388.3000 89164.2656 29
  388.4000 264913.6563 88
  388.5000 671126.8125 225
  388.6000 714787.8750 239
  388.7000 859587.6875 288
  388.8000 915960.2500 307
  388.9000 878378.6250 294
  389.0000 862719.4375 289
  389.1000 873772.9375 293
  389.2000 2305191.0000 775
  389.3000 801741.5000 269
  389.4000 448953.1563 150
  389.5000 182934.1250 60
  389.6000 202093.3750 67
  389.7000 136509.7656 44
  389.8000 138720.4375 45
  389.9000 149036.9531 49
  390.0000 123429.8672 40
  390.1000 174275.6250 57
  390.2000 143326.0156 47
  390.3000 124719.4375 41
  390.4000 105560.1719 34
  405.5000 87322.0313 28
  405.6000 85664.0234 27
  405.7000 151247.6563 49
  405.8000 126377.4609 41
  405.9000 141299.5625 46
  406.0000 112192.2266 36
  406.1000 178328.5156 59
  406.2000 94322.5234 30
  406.3000 186065.9063 61
  406.4000 89901.1641 29
  406.5000 89164.2656 29
  406.6000 83269.1094 27
  407.4000 77005.4922 24
  429.9000 68715.4453 22
  533.1000 71663.0156 23
  550.6000 68162.7734 21
  550.7000 81058.4297 26
  550.8000 84006.0000 27
  550.9000 73689.4844 23
  551.0000 95059.4297 31
  551.1000 73505.2500 23
  551.2000 81426.8672 26
  551.3000 264729.4063 88
  614.9000 182013.0156 60
  615.0000 182013.0000 60
  776.2000 107770.8594 35
  776.3000 198224.7188 65
  776.4000 623781.3750 209
  776.5000 999782.0625 335
  776.6000 1157661.7500 389
  776.7000 1326042.0000 445
  776.8000 1375045.6250 462
  776.9000 1234482.8750 414
  777.0000 1293802.8750 434
  777.1000 1254932.0000 421
  777.2000 979333.0625 329
  777.3000 772818.3125 259
  777.4000 504404.4375 168
  777.5000 376369.0000 125
  777.6000 469401.9688 157
  777.7000 510299.6250 170
  777.8000 568514.3125 190
  777.9000 467191.3125 156
  778.0000 533511.8125 178
  778.1000 417082.4063 139
  778.2000 330865.7813 110
  778.3000 251096.8594 83
  778.4000 101507.2578 33
  778.5000 129140.7891 42
  778.6000 114218.7031 37
  778.7000 135588.6406 44
  778.8000 128588.1563 42
  778.9000 121956.0781 40
  779.0000 118455.8359 38
  779.1000 153274.1406 50
  779.2000 101323.0313 33
  794.1000 79953.0781 25
  794.4000 125824.7813 41
//