MassBank Record: FFF00271



 Stigmasterol; LC-APPI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00271
RECORD_TITLE: Stigmasterol; LC-APPI-QQ; MS
DATE: 2016.01.19 (2011.04.05, 2011.06.20)
AUTHORS: , Atsushi Yamamoto, PFOS.jp
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: Stigmasterol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C29H48O CH$EXACT_MASS: 412.37052 CH$SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)C=CC(C(C)C)CC)C)C CH$IUPAC: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 CH$LINK: CAS 83-48-7 CH$LINK: LIPIDBANK SST0019 CH$LINK: INCHIKEY HCXVJBMSMIARIN-WWUFFIEYSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821067 min
MS$FOCUSED_ION: BASE_PEAK 395.399994 MS$FOCUSED_ION: ION_TYPE [M-H2O+H]+
PK$SPLASH: splash10-052b-0079200000-f89d446bea9f0f3521dc PK$NUM_PEAK: 178 PK$PEAK: m/z int. rel.int. 201.200655 22442978.500000 61 202.163595 5374791.000000 15 203.174667 19736076.500000 53 205.148884 5644881.000000 15 207.174591 5964487.500000 16 209.169184 7031343.000000 19 211.164769 10860619.000000 29 213.146847 12043013.000000 33 214.191404 3229076.000000 9 215.185950 19458484.000000 53 216.220256 3644714.500000 10 217.219923 6221073.000000 17 218.151907 1809603.000000 5 219.141022 4696565.000000 13 221.136275 4591530.000000 12 223.156553 5014671.000000 14 224.167782 1434478.000000 4 225.196464 5517338.500000 15 227.206031 8558852.000000 23 228.214545 2970990.000000 8 229.192936 10791596.000000 29 231.187641 8668388.500000 23 233.181692 5818939.000000 16 235.137384 4828609.000000 13 237.145671 29670887.000000 80 238.125756 7940646.000000 22 239.159391 9274590.500000 25 241.269824 12470655.500000 34 243.238273 10914637.000000 30 245.197925 11573356.500000 31 247.180833 11351282.500000 31 249.176738 9972323.000000 27 251.162666 10401466.000000 28 253.226440 17405800.000000 47 255.242420 254193703.000000 689 259.223699 8648882.000000 23 261.199289 8443313.500000 23 263.153890 5824941.000000 16 265.169819 4633544.000000 13 267.193302 7706568.000000 21 269.213755 11694897.000000 32 271.220301 19542512.000000 53 273.267997 12022006.000000 33 275.205716 4777592.000000 13 277.171812 3587695.500000 10 279.174962 6975824.500000 19 281.256150 6197065.000000 17 283.253402 13144380.000000 36 285.257419 10578525.000000 29 287.260182 12526174.000000 34 289.265545 3658219.000000 10 291.213384 3116538.500000 8 292.227042 771257.000000 2 293.245897 3694231.000000 10 295.270977 5614871.000000 15 297.347523 44948978.000000 122 298.340434 12454150.000000 34 299.302003 13486494.000000 37 300.292611 5523340.500000 15 301.311263 6155051.000000 17 303.258946 3304101.000000 9 304.319410 865788.500000 2 305.299387 2939479.500000 8 307.304914 4030343.000000 11 309.304056 6659219.000000 18 311.379203 72249075.000000 196 312.389735 21106033.000000 57 313.342104 9672223.000000 26 314.314618 3880293.000000 11 315.290012 4957652.000000 13 317.233941 2139713.000000 6 319.264327 1581527.000000 4 321.307603 2328776.000000 6 323.283509 2838946.000000 8 325.327237 7712570.000000 21 327.296774 4000333.000000 11 329.290244 2891463.500000 8 331.209516 1766088.500000 5 333.173308 1551517.000000 4 335.238293 1704568.000000 5 337.294944 2433811.000000 7 339.345487 5152717.000000 14 341.287569 1907135.500000 5 343.290340 1677559.000000 5 345.259388 1662554.000000 5 347.264759 2622874.000000 7 349.279548 2523841.000000 7 351.393338 9144047.000000 25 353.385508 4369456.000000 12 355.450538 5029676.000000 14 357.307355 2162220.500000 6 359.277131 1902634.000000 5 361.303694 4387462.000000 12 363.302874 3550183.000000 10 365.355576 3418139.000000 9 367.360064 3742247.000000 10 369.437316 6506168.000000 18 371.382767 2733911.000000 7 373.376822 3172057.000000 9 375.365887 4099366.000000 11 377.364112 5050683.000000 14 379.401086 11037678.000000 30 381.414835 9082526.500000 25 383.470984 33396628.500000 90 385.452644 6299099.000000 17 387.456833 6983327.000000 19 389.467228 11409802.000000 31 391.474168 25685559.000000 70 393.444617 30250080.000000 82 395.425703 368684854.000000 999 396.482792 163632526.000000 443 397.448331 68761913.000000 186 401.438349 6213570.500000 17 403.462187 8932476.500000 24 405.445421 10254417.000000 28 407.478893 44672886.000000 121 409.444008 79757577.000000 216 410.449291 30673221.000000 83 411.418015 27726239.000000 75 412.489186 21118037.000000 57 413.448243 8627875.000000 23 417.460468 2694898.000000 7 418.441594 1053351.000000 3 419.455151 1398466.000000 4 421.464172 2445815.000000 7 423.500838 3223074.000000 9 425.450563 2130710.000000 6 427.436187 3889296.000000 11 429.429315 1730076.500000 5 430.530802 691730.500000 2 431.489080 1401467.000000 4 433.467440 1165888.500000 3 434.427415 481660.500000 1 435.474078 1099866.500000 3 437.480089 1002334.000000 3 439.469250 1122374.000000 3 441.439000 1500500.000000 4 442.451465 562687.500000 2 443.381818 726242.000000 2 445.388204 585195.000000 2 446.335803 243081.000000 1 447.468109 555185.000000 2 449.512632 570190.000000 2 451.398989 297099.000000 1 453.402190 411137.000000 1 455.443931 358619.500000 1 456.496613 177059.000000 1 457.320932 258086.000000 1 459.386398 375125.000000 1 461.439078 391630.500000 1 463.468233 255085.000000 1 465.434287 420140.000000 1 467.367241 522174.000000 1 468.479309 87029.000000 1 469.424240 297099.000000 1 471.387605 363121.000000 1 473.422024 340613.500000 1 474.440481 126042.000000 1 475.427628 342114.000000 1 476.501613 186062.000000 1 477.457221 540180.000000 1 479.440911 396132.000000 1 480.650569 264088.000000 1 481.497561 492164.000000 1 482.511595 103534.500000 1 483.511735 294098.000000 1 485.543432 1119373.000000 3 486.533739 489163.000000 1 487.563322 867289.000000 2 489.516783 643714.500000 2 490.550259 289596.500000 1 491.413371 258086.000000 1 492.535149 247582.500000 1 493.480664 543181.000000 1 494.680529 169556.500000 1 495.523563 522174.000000 1 497.572175 690230.000000 2 499.559302 1290430.000000 3 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)