MassBank Record: FFF00152



 Epicholestanol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00152
RECORD_TITLE: Epicholestanol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+
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$NAME: Epicholestanol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C27H48O CH$EXACT_MASS: 388.37052 CH$SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1 CH$IUPAC: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1 CH$LINK: CAS 516-95-0 CH$LINK: LIPIDBANK SST0206 CH$LINK: INCHIKEY QYIXCDOBOSTCEI-LNXFVTSZSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 67.099998 MS$FOCUSED_ION: PRECURSOR_M/Z 371.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05o1-9100000000-64121ba28bf95483caab PK$NUM_PEAK: 253 PK$PEAK: m/z int. rel.int. 38.800001 5551.500000 1 39.500000 3701.000000 1 40.000000 3701.000000 1 41.157895 140638.000000 21 42.200001 9252.500000 1 43.144736 281276.000000 41 44.299999 1850.500000 1 45.200001 1850.500000 1 51.200001 3701.000000 1 51.400002 3701.000000 1 52.000000 1850.500000 1 52.799999 9252.500000 1 53.172728 20355.500000 3 53.400002 11103.000000 2 55.115706 1991138.000000 291 57.175490 943755.000000 138 58.599998 1850.500000 1 63.750000 3701.000000 1 64.300003 3701.000000 1 65.155555 33309.000000 5 65.588234 31458.500000 5 67.126107 4011884.000000 586 69.133928 3218019.500000 470 71.120555 333090.000000 49 72.300003 3701.000000 1 72.975000 7402.000000 1 73.199997 1850.500000 1 73.699997 1850.500000 1 74.300003 1850.500000 1 75.000000 1850.500000 1 75.599998 1850.500000 1 76.000000 3701.000000 1 77.079200 231312.500000 34 79.042016 2387145.000000 349 81.123984 6696959.500000 979 83.123541 951157.000000 139 84.699997 7402.000000 1 84.986667 27757.500000 4 85.300003 18505.000000 3 87.000000 1850.500000 1 88.350002 3701.000000 1 88.699997 1850.500000 1 89.350002 7402.000000 1 89.599998 3701.000000 1 91.079555 832725.000000 122 93.114956 3514099.500000 514 95.080612 6833896.500000 999 97.174242 244266.000000 36 97.850002 3701.000000 1 100.199997 1850.500000 1 102.400002 1850.500000 1 103.049999 7402.000000 1 103.300003 1850.500000 1 103.600000 11103.000000 2 104.099998 9252.500000 1 105.048176 507037.000000 74 107.038677 1846799.000000 270 109.125252 1831995.000000 268 110.200000 9252.500000 1 111.025000 14804.000000 2 111.400002 3701.000000 1 111.599998 1850.500000 1 114.099998 1850.500000 1 114.900002 1850.500000 1 115.250000 3701.000000 1 115.699997 1850.500000 1 116.099998 1850.500000 1 116.800002 9252.500000 1 117.228571 25907.000000 4 117.699997 1850.500000 1 119.105618 329389.000000 48 121.132515 603263.000000 88 122.000000 7402.000000 1 123.085599 231312.500000 34 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