MassBank Record: PR310420



 O-Acetylsolasodine; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR310420
RECORD_TITLE: O-Acetylsolasodine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: , Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-1

CH$NAME: O-Acetylsolasodine CH$COMPOUND_CLASS: Steroidal saponins CH$FORMULA: C29H45NO3 CH$EXACT_MASS: 455.683 CH$SMILES: CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC(C)=O)OC11CCC(C)CN1 CH$IUPAC: InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3 CH$LINK: INCHIKEY MCQNPWNREVNWDQ-UHFFFAOYSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min AC$CHROMATOGRAPHY: RETENTION_TIME 8.16 AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$FOCUSED_ION: PRECURSOR_M/Z 456.34722
PK$SPLASH: splash10-0a4i-0200900000-c80cf44155bb3bd4a7b9 PK$NUM_PEAK: 531 PK$PEAK: m/z int. rel.int. 66.3259 35.0 0 67.05732 82.0 1 68.04188 23.0 0 69.06902 47.0 0 70.06239 97.0 1 70.06693 145.0 1 70.63477 20.0 0 71.07191 46.0 0 72.07831 21.0 0 77.16194 18.0 0 79.05387 73.0 1 81.06332 50.0 0 81.06963 199.0 2 81.07598 66.0 1 82.06484 17.0 0 82.07362 61.0 0 83.08796 18.0 0 83.38621 41.0 0 84.02038 21.0 0 84.6597 28.0 0 86.10041 26.0 0 88.81783 17.0 0 91.05587 102.0 1 92.48512 24.0 0 93.06953 316.0 2 93.95589 23.0 0 94.07423 81.0 1 95.04189 20.0 0 95.05592 45.0 0 95.08796 210.0 2 96.07979 87.0 1 96.09116 57.0 0 97.0679 45.0 0 97.10204 44.0 0 98.09418 20.0 0 99.08266 56.0 0 105.07091 330.0 3 106.07302 30.0 0 106.07854 34.0 0 107.0743 24.0 0 107.08514 773.0 6 107.0996 30.0 0 108.08469 17.0 0 108.09335 73.0 1 108.23728 18.0 0 109.08089 36.0 0 109.09072 75.0 1 109.10133 1037.0 8 109.10616 479.0 4 109.45026 24.0 0 110.02477 21.0 0 110.09676 20.0 0 110.10803 30.0 0 110.18361 22.0 0 111.10919 21.0 0 112.40704 39.0 0 112.71175 18.0 0 114.07992 46.0 0 114.0932 791.0 6 115.05402 30.0 0 115.08854 27.0 0 115.098 17.0 0 117.04625 27.0 0 117.07226 197.0 2 117.0809 35.0 0 118.07844 21.0 0 119.07863 61.0 0 119.08446 197.0 2 121.07672 19.0 0 121.08717 66.0 1 121.10133 951.0 7 121.13305 22.0 0 122.092 17.0 0 122.1069 86.0 1 123.10953 55.0 0 123.11791 350.0 3 124.11195 1176.0 9 124.14249 24.0 0 125.11081 22.0 0 125.11728 16.0 0 126.12865 1585.0 12 127.1091 61.0 0 127.11391 27.0 0 127.12257 22.0 0 127.13268 100.0 1 127.14091 66.0 1 128.06474 21.0 0 128.13684 30.0 0 129.05122 21.0 0 129.0717 233.0 2 130.07085 20.0 0 131.08232 365.0 3 131.08868 403.0 3 131.10106 22.0 0 132.08417 22.0 0 132.09883 25.0 0 132.45276 28.0 0 133.08003 25.0 0 133.10266 1593.0 13 133.12901 33.0 0 133.25443 19.0 0 134.01988 20.0 0 134.10446 205.0 2 134.11336 23.0 0 134.75816 18.0 0 135.1062 76.0 1 135.11679 333.0 3 136.12074 17.0 0 137.13911 18.0 0 138.10001 17.0 0 138.13492 20.0 0 138.68729 25.0 0 139.10696 19.0 0 139.11423 20.0 0 139.15465 18.0 0 139.4498 19.0 0 140.1237 24.0 0 141.06386 19.0 0 141.07115 23.0 0 142.06232 31.0 0 142.0717 19.0 0 142.08965 20.0 0 142.11806 19.0 0 142.12781 18.0 0 143.08522 972.0 8 144.08038 26.0 0 144.0963 171.0 1 144.13866 81.0 1 145.08757 58.0 0 145.10204 1290.0 10 146.10037 52.0 0 146.10759 56.0 0 147.02592 23.0 0 147.0574 24.0 0 147.07899 22.0 0 147.1179 2302.0 18 148.11998 329.0 3 148.12993 55.0 0 149.09787 19.0 0 149.11342 47.0 0 149.13181 927.0 7 149.89108 20.0 0 150.11845 18.0 0 150.13603 244.0 2 151.10666 21.0 0 151.11598 58.0 0 152.11641 25.0 0 153.12523 48.0 0 153.97304 20.0 0 155.07339 17.0 0 155.0864 89.0 1 155.44542 17.0 0 156.14609 18.0 0 157.07292 47.0 0 157.1013 5110.0 40 157.15028 22.0 0 157.19022 17.0 0 158.10614 1036.0 8 158.13318 24.0 0 159.07394 21.0 0 159.10063 54.0 0 159.11694 1574.0 12 160.12013 94.0 1 160.1286 73.0 1 161.11888 50.0 0 161.13124 174.0 1 161.14102 132.0 1 162.12158 50.0 0 162.13902 24.0 0 163.10464 20.0 0 163.22479 22.0 0 163.3517 41.0 0 163.88481 18.0 0 164.14427 149.0 1 165.11922 54.0 0 165.14944 19.0 0 165.15689 27.0 0 166.1628 24.0 0 167.08571 18.0 0 168.09436 17.0 0 168.13683 35.0 0 169.09972 151.0 1 169.11446 25.0 0 170.10864 65.0 1 170.12465 17.0 0 170.97171 19.0 0 171.11664 974.0 8 172.12041 193.0 2 172.95064 20.0 0 173.12878 301.0 2 173.13597 187.0 1 174.0537 18.0 0 174.12994 21.0 0 174.14075 37.0 0 174.952 20.0 0 175.14278 24.0 0 175.1514 18.0 0 176.14485 19.0 0 177.13931 18.0 0 177.64162 22.0 0 178.15459 39.0 0 179.72878 27.0 0 182.01544 21.0 0 182.10364 21.0 0 183.0992 17.0 0 183.11696 385.0 3 184.11426 33.0 0 184.12508 44.0 0 184.13895 17.0 0 184.43636 39.0 0 185.10251 32.0 0 185.13078 258.0 2 185.14037 51.0 0 186.13257 20.0 0 186.14236 86.0 1 187.04724 18.0 0 187.14548 176.0 1 188.15924 61.0 0 188.9771 25.0 0 189.64052 27.0 0 192.1593 20.0 0 192.17831 49.0 0 193.1031 20.0 0 194.16101 20.0 0 195.1075 35.0 0 195.12601 48.0 0 196.95596 21.0 0 197.1118 37.0 0 197.1348 752.0 6 198.136 151.0 1 198.1483 54.0 0 199.13499 76.0 1 199.14536 140.0 1 200.14676 63.0 0 200.15727 69.0 1 200.80173 39.0 0 201.15582 17.0 0 201.1646 27.0 0 202.16103 22.0 0 203.13383 20.0 0 206.51872 18.0 0 209.13045 30.0 0 209.14481 24.0 0 210.11076 23.0 0 210.14267 38.0 0 210.27094 17.0 0 210.38211 20.0 0 210.82832 18.0 0 211.14709 412.0 3 211.69476 31.0 0 211.81972 27.0 0 212.13831 17.0 0 212.15088 114.0 1 212.16393 28.0 0 212.85951 18.0 0 213.15593 138.0 1 213.16783 167.0 1 213.79732 20.0 0 214.16397 34.0 0 214.18169 19.0 0 216.6273 18.0 0 218.10478 37.0 0 219.284 18.0 0 223.1378 33.0 0 223.15021 74.0 1 224.14336 39.0 0 224.15776 53.0 0 225.16563 418.0 3 225.18903 30.0 0 226.16063 22.0 0 226.17087 38.0 0 227.15909 45.0 0 227.32945 17.0 0 227.81447 19.0 0 229.19266 28.0 0 231.12526 23.0 0 235.14249 17.0 0 235.47845 31.0 0 238.16884 55.0 0 238.93979 58.0 0 239.1823 20.0 0 240.08189 19.0 0 244.21201 17.0 0 244.25026 20.0 0 246.54245 33.0 0 248.1321 21.0 0 249.40431 18.0 0 249.81209 22.0 0 250.62094 18.0 0 251.1761 64.0 1 251.71608 20.0 0 252.19482 34.0 0 253.04733 24.0 0 253.07236 31.0 0 253.0977 18.0 0 253.15683 95.0 1 253.19699 6564.0 52 253.68404 17.0 0 253.97749 18.0 0 254.13924 29.0 0 254.20058 1364.0 11 254.36481 18.0 0 255.17854 37.0 0 256.44434 28.0 0 256.56442 18.0 0 256.93381 20.0 0 258.11411 25.0 0 258.83578 21.0 0 260.03717 18.0 0 260.58096 22.0 0 260.8884 19.0 0 261.2171 25.0 0 261.72507 25.0 0 261.80707 18.0 0 262.37994 26.0 0 264.00531 18.0 0 264.19223 24.0 0 265.18912 56.0 0 265.19952 20.0 0 265.42929 21.0 0 265.83017 23.0 0 266.39685 17.0 0 267.23947 20.0 0 267.2959 24.0 0 267.77979 35.0 0 271.19336 27.0 0 271.73453 21.0 0 272.16986 27.0 0 272.91205 17.0 0 273.0137 29.0 0 273.18954 17.0 0 274.27872 23.0 0 275.21906 17.0 0 276.07181 54.0 0 278.02039 25.0 0 281.22626 35.0 0 281.24667 23.0 0 282.66919 31.0 0 283.7402 25.0 0 285.22067 19.0 0 286.50797 17.0 0 287.76831 44.0 0 287.95673 26.0 0 288.79166 20.0 0 290.41428 21.0 0 292.05215 31.0 0 292.71661 28.0 0 293.23621 30.0 0 293.55997 18.0 0 294.57953 18.0 0 295.01868 27.0 0 295.56445 24.0 0 296.52911 20.0 0 297.2103 18.0 0 299.09702 18.0 0 299.12982 20.0 0 300.20306 21.0 0 300.35837 21.0 0 300.99759 22.0 0 301.35553 21.0 0 301.79001 36.0 0 303.31702 22.0 0 304.39435 22.0 0 306.24881 21.0 0 308.08246 17.0 0 308.16138 22.0 0 309.19415 21.0 0 311.07788 19.0 0 313.19003 18.0 0 313.20999 205.0 2 313.22498 576.0 5 313.83768 21.0 0 314.20007 18.0 0 314.2121 54.0 0 314.22888 31.0 0 315.37384 18.0 0 318.45456 20.0 0 318.81448 20.0 0 319.2334 48.0 0 319.24399 21.0 0 321.74258 20.0 0 321.85886 29.0 0 321.92209 17.0 0 323.24142 19.0 0 328.59045 19.0 0 329.3974 42.0 0 330.00284 29.0 0 332.11633 29.0 0 332.8049 29.0 0 333.24991 21.0 0 333.91498 18.0 0 338.1026 29.0 0 339.02435 18.0 0 340.69922 17.0 0 342.95532 27.0 0 344.52878 37.0 0 345.73846 29.0 0 347.74921 17.0 0 349.23883 17.0 0 351.58148 43.0 0 354.14755 25.0 0 354.90573 23.0 0 356.17038 29.0 0 360.36212 38.0 0 361.29117 17.0 0 362.26846 20.0 0 362.29153 21.0 0 363.29663 30.0 0 363.48798 50.0 0 364.28336 37.0 0 364.92529 28.0 0 365.56931 21.0 0 367.31641 21.0 0 367.41806 18.0 0 371.35971 19.0 0 376.6308 24.0 0 377.56845 20.0 0 378.08554 21.0 0 378.21451 25.0 0 378.24484 34.0 0 378.27457 78.0 1 378.31763 3672.0 29 378.37167 20.0 0 378.40726 23.0 0 379.20432 17.0 0 379.31894 1162.0 9 379.33914 232.0 2 379.41672 18.0 0 380.14413 20.0 0 380.30542 53.0 0 380.32181 135.0 1 380.88406 19.0 0 380.99298 21.0 0 381.32834 44.0 0 381.47534 19.0 0 383.19568 21.0 0 384.29404 24.0 0 384.47873 17.0 0 386.10928 17.0 0 389.01083 18.0 0 390.37619 18.0 0 391.06772 26.0 0 392.07034 24.0 0 393.96918 28.0 0 396.03906 21.0 0 396.11292 20.0 0 396.16522 25.0 0 396.25977 20.0 0 396.2915 20.0 0 396.32779 598.0 5 396.34326 187.0 1 397.30246 24.0 0 397.33344 181.0 1 397.90247 20.0 0 398.3356 41.0 0 398.5473 20.0 0 399.45932 19.0 0 399.95621 24.0 0 401.55478 21.0 0 403.62405 18.0 0 407.33514 20.0 0 408.28555 47.0 0 409.90189 20.0 0 411.46017 21.0 0 414.49039 24.0 0 416.53595 22.0 0 417.37555 23.0 0 418.60925 18.0 0 420.3624 22.0 0 421.47043 41.0 0 422.61758 30.0 0 422.88309 24.0 0 423.69885 18.0 0 424.7366 33.0 0 431.15384 30.0 0 434.36713 30.0 0 435.54428 21.0 0 437.53473 18.0 0 437.90131 21.0 0 437.95593 26.0 0 438.00571 18.0 0 438.13089 20.0 0 438.21942 18.0 0 438.26657 51.0 0 438.28458 52.0 0 438.33829 6524.0 51 438.38052 38.0 0 439.12579 18.0 0 439.21536 49.0 0 439.25552 17.0 0 439.31024 220.0 2 439.34088 1889.0 15 439.95947 17.0 0 440.21082 28.0 0 440.26559 38.0 0 440.3392 380.0 3 440.37488 26.0 0 440.4472 18.0 0 441.33838 43.0 0 441.37234 17.0 0 441.44287 25.0 0 445.18225 26.0 0 445.46994 19.0 0 447.34625 17.0 0 448.64154 17.0 0 448.84079 18.0 0 449.80353 17.0 0 450.047 17.0 0 450.92963 18.0 0 451.58899 17.0 0 453.33011 17.0 0 453.67285 33.0 0 454.62939 21.0 0 455.25931 18.0 0 455.47552 37.0 0 455.65097 17.0 0 455.73056 18.0 0 455.8699 20.0 0 455.91098 24.0 0 455.92908 18.0 0 456.07147 18.0 0 456.10391 49.0 0 456.13934 18.0 0 456.18005 23.0 0 456.19684 17.0 0 456.22659 68.0 1 456.25354 157.0 1 456.28064 467.0 4 456.34952 126687.0 999 456.41171 3558.0 28 456.46957 256.0 2 //

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