MassBank Record: CB000423



 Lagohirsin; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000423
RECORD_TITLE: Lagohirsin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Lagochilin diterpenoids

CH$NAME: Lagohirsin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C20H32O5 CH$EXACT_MASS: 352.47504000000004 CH$SMILES: C[C@@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@]12CCC1(COC(=O)C1)O2 CH$IUPAC: InChI=1S/C20H32O5/c1-13-4-5-14-17(2,11-21)15(22)6-7-18(14,3)20(13)9-8-19(25-20)10-16(23)24-12-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14?,15+,17+,18+,19?,20-/m1/s1 CH$LINK: INCHIKEY XCEIXRWKIFQZDC-GNQMFGHGSA-N
AC$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$SPLASH: splash10-0a4i-1009000500-e2fb564d1d545d5d0905 PK$NUM_PEAK: 437 PK$PEAK: m/z int. rel.int. 101.3000 175302.5781 74 101.4000 150908.0938 63 101.5000 78128.0703 32 132.5000 66113.7422 27 132.6000 138433.3281 58 132.7000 150977.4844 63 132.8000 193674.2031 81 132.9000 186364.6719 78 133.0000 178323.5469 75 133.1000 141435.3281 59 133.2000 133596.0156 56 133.3000 135052.8750 56 133.4000 124861.1875 52 133.5000 117274.1484 49 141.7000 54307.4570 22 141.8000 63660.3203 26 141.9000 69796.8672 28 142.0000 154881.2500 65 142.1000 148902.5313 62 142.2000 161446.7188 68 142.3000 175031.4063 73 142.4000 149943.0781 63 142.5000 70938.3828 29 172.7000 59788.0625 24 172.8000 78947.9844 32 172.9000 59914.1953 24 173.0000 55524.6875 22 173.1000 53979.5273 22 180.4000 62966.6563 25 180.5000 204086.6719 86 180.6000 177541.5000 75 180.7000 201734.2344 85 180.8000 221594.2188 93 180.9000 209567.2344 88 181.0000 196392.4375 83 181.1000 197849.2500 83 181.2000 194159.8125 82 181.3000 138912.6094 58 181.4000 133495.1094 56 181.5000 64442.4492 26 186.6000 83280.7109 34 186.7000 97792.5859 40 186.8000 108558.2109 45 186.9000 114972.1719 48 187.0000 99848.5781 41 187.1000 129994.8828 54 187.2000 104856.1328 43 187.3000 95629.3438 39 187.4000 89637.9297 37 187.5000 64499.2031 26 238.6000 63445.9648 26 238.7000 100372.0391 41 238.8000 84624.0547 35 238.9000 112058.4531 46 239.0000 108627.5781 45 239.1000 125258.5078 52 239.2000 86825.1250 36 239.3000 99974.7188 41 239.4000 106319.3047 44 239.5000 96209.5703 40 258.6000 60223.2188 24 258.7000 70036.5234 28 258.8000 59529.4766 24 258.9000 72767.3594 30 259.0000 81363.4531 33 259.1000 60935.8828 25 259.2000 73461.1016 30 259.3000 75441.4219 31 259.4000 53739.8789 22 276.5000 78109.1797 32 276.6000 135973.6563 57 276.7000 150359.3906 63 276.8000 143693.1563 60 276.9000 178872.2344 75 277.0000 177863.1719 75 277.1000 179250.6563 75 277.2000 170673.4531 72 277.3000 212853.0313 90 277.4000 161509.7188 68 277.5000 98801.6484 41 280.7000 51709.1016 21 280.8000 71770.8906 29 280.9000 70099.6016 29 281.0000 69847.3281 28 281.1000 125927.0391 52 281.2000 107713.1016 45 281.3000 79843.5469 33 298.5000 75126.0859 31 298.6000 173139.3906 73 298.7000 245118.4531 103 298.8000 257233.7031 109 298.9000 261869.1719 111 299.0000 258621.1719 109 299.1000 245774.3281 104 299.2000 242778.6250 102 299.3000 239013.4688 101 299.4000 356111.0625 151 299.5000 168800.3281 71 299.6000 60664.6992 24 299.7000 66265.0938 27 299.8000 62701.7773 25 299.9000 55701.2813 22 300.0000 66958.8281 27 300.1000 62380.1250 25 300.2000 56779.7383 23 304.5000 56079.6875 23 304.6000 94462.6094 39 304.7000 131445.4375 55 304.8000 161421.4375 68 304.9000 164038.7344 69 305.0000 156016.5625 65 305.1000 137304.4063 57 305.2000 137878.3125 58 305.3000 159762.7813 67 305.4000 138956.7656 58 305.5000 106943.6641 44 316.5000 235822.2656 100 316.6000 521991.4375 222 316.7000 740943.0625 316 316.8000 802118.4375 342 316.9000 832977.5000 355 317.0000 1003600.6250 428 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