MassBank Record: FFF00165



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

ACCESSION: FFF00165
RECORD_TITLE: Campesterol; LC-APPI-QQ; MS
DATE: 2016.01.19 (2011.04.04, 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$NAME: Campesterol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C28H48O CH$EXACT_MASS: 400.37052 CH$SMILES: C(C(CCC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C CH$IUPAC: InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 CH$LINK: CAS 474-62-4 CH$LINK: LIPIDBANK SST0036 CH$LINK: INCHIKEY SGNBVLSWZMBQTH-FEGPEKPQSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821117 min
MS$FOCUSED_ION: BASE_PEAK 383.500000 MS$FOCUSED_ION: ION_TYPE [M-H2O+H]+
PK$SPLASH: splash10-001i-0029000000-251f8ee0cd199b31a46a PK$NUM_PEAK: 173 PK$PEAK: m/z int. rel.int. 201.187460 6629209.000000 11 203.175923 17786927.000000 29 205.147865 4567522.000000 7 207.166826 4079859.500000 7 209.167207 3605701.500000 6 211.158158 4138379.000000 7 213.133767 5536845.000000 9 214.208443 1599533.000000 3 215.177405 9589695.500000 16 216.204627 2010670.000000 3 217.216182 7223407.000000 12 218.170074 1805101.500000 3 219.171618 5635878.000000 9 221.167722 4030343.000000 7 223.142928 3013004.000000 5 225.183671 2885461.500000 5 227.198937 2825441.500000 5 228.222531 972324.000000 2 229.223510 8909969.000000 14 231.208953 5463320.500000 9 232.197591 1120873.500000 2 233.236729 7688562.000000 12 235.165391 3295098.000000 5 237.158798 11103700.000000 18 238.136381 3217072.000000 5 239.190947 4309436.000000 7 241.270660 4572023.500000 7 243.267141 19809601.000000 32 244.288321 4111370.000000 7 245.224595 4539012.500000 7 247.261940 12718238.000000 21 249.160155 3871290.000000 6 251.150474 3169056.000000 5 253.214434 3305601.500000 5 255.232161 14332776.000000 23 257.278133 16811602.000000 27 259.247037 5748415.500000 9 261.239908 8786928.000000 14 263.163481 2999499.500000 5 265.160817 2018172.500000 3 267.154304 1917639.000000 3 269.214497 2442814.000000 4 271.214367 7436478.000000 12 273.301753 10099865.500000 16 275.251613 3535178.000000 6 277.180130 2069189.500000 3 279.168451 5212737.000000 8 281.214386 1929643.000000 3 283.214194 3953817.500000 6 285.299532 9618205.000000 16 287.287345 6521173.000000 11 289.329861 4019839.500000 7 291.254430 1659553.000000 3 293.231544 1341447.000000 2 295.230045 1947649.000000 3 297.300571 3674724.500000 6 299.356216 11658885.000000 19 301.377108 8861953.000000 14 305.301519 1185395.000000 2 307.256492 1317439.000000 2 308.274486 364621.500000 1 309.247600 1374458.000000 2 311.335781 2184728.000000 4 313.355871 4216405.000000 7 315.383065 9321106.000000 15 319.257795 952817.500000 2 321.285209 933311.000000 2 323.262068 1218406.000000 2 325.307344 1593531.000000 3 327.339365 3217072.000000 5 329.285714 1428476.000000 2 331.239576 849283.000000 1 333.208856 1050350.000000 2 335.272406 1272424.000000 2 337.330290 1446482.000000 2 339.350001 2760920.000000 4 341.366789 2457819.000000 4 343.422491 4243414.000000 7 347.249646 1275425.000000 2 349.290133 1246915.500000 2 351.299808 1560520.000000 3 353.360569 2108202.500000 3 355.383440 2355785.000000 4 357.355852 2589863.000000 4 359.342547 1932644.000000 3 361.315695 2753417.500000 4 363.325547 2466822.000000 4 365.344509 3101533.500000 5 367.411090 8686394.500000 14 369.458659 11505834.000000 19 371.431709 6123540.500000 10 373.410849 5062687.000000 8 375.414563 10324940.500000 17 377.383448 8974490.500000 15 379.408531 18255083.000000 30 381.440907 40396461.000000 65 383.486193 616891562.000000 999 389.421064 4573524.000000 7 391.421180 6773257.000000 11 393.412378 5115204.500000 8 395.408378 23316269.500000 38 397.433301 91404458.000000 148 399.459323 30580190.000000 50 400.504927 10233410.000000 17 401.477348 3259086.000000 5 403.398864 792264.000000 1 405.414255 1326442.000000 2 407.456519 1300933.500000 2 409.426031 2253751.000000 4 411.431960 3352117.000000 5 413.417904 2463821.000000 4 414.475603 1365455.000000 2 415.476586 2883961.000000 5 417.457887 951317.000000 2 419.489951 925808.500000 1 421.468525 915305.000000 1 423.450000 684228.000000 1 425.401053 568689.500000 1 427.397422 1164388.000000 2 429.455410 1622040.500000 3 430.490960 531177.000000 1 431.450693 432144.000000 1 433.411294 903301.000000 1 435.480463 453151.000000 1 437.488921 514671.500000 1 438.571424 168056.000000 1 439.383912 345115.000000 1 440.444681 141047.000000 1 441.382996 300100.000000 1 443.417163 402134.000000 1 445.457209 322607.500000 1 446.437497 120040.000000 1 447.493626 376625.500000 1 448.500000 103534.500000 1 449.505857 358619.500000 1 451.529311 348116.000000 1 453.408182 330110.000000 1 455.496225 238579.500000 1 456.503077 97532.500000 1 457.424027 231077.000000 1 458.100006 31510.500000 1 459.422306 195065.000000 1 461.408824 204068.000000 1 463.512807 304601.500000 1 465.485157 384128.000000 1 467.445252 205568.500000 1 468.451850 81027.000000 1 469.492892 295598.500000 1 470.219351 46515.500000 1 470.500000 40513.500000 1 471.515545 289596.500000 1 473.502384 1132877.500000 2 474.532828 594198.000000 1 475.459722 432144.000000 1 476.560258 234078.000000 1 477.407438 363121.000000 1 478.439996 90030.000000 1 479.415345 283594.500000 1 481.521455 391630.500000 1 482.481650 163554.500000 1 483.480486 307602.500000 1 485.538776 441147.000000 1 487.548739 1369956.500000 2 489.560553 4336445.000000 7 490.554400 1500500.000000 2 492.289276 42014.000000 1 493.495655 207069.000000 1 494.520316 96032.000000 1 495.490001 240080.000000 1 496.702633 114038.000000 1 497.607895 114038.000000 1 498.500000 33011.000000 1 499.517858 84028.000000 1 //

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