MassBank Record: SM833703



 Abietic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM833703
RECORD_TITLE: Abietic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8337

CH$NAME: Abietic acid CH$NAME: (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H30O2 CH$EXACT_MASS: 302.22458 CH$SMILES: CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1 CH$IUPAC: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 CH$LINK: CAS 514-10-3 CH$LINK: CHEBI 28987 CH$LINK: KEGG C06087 CH$LINK: LIPIDMAPS LMPR0104050001 CH$LINK: PUBCHEM CID:10569 CH$LINK: INCHIKEY RSWGJHLUYNHPMX-ONCXSQPRSA-N CH$LINK: CHEMSPIDER 10127
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.844 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9845 MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0kmi-2912000000-40590a8fa4518924c910 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 4.28 67.0543 C5H7+ 1 67.0542 1.75 69.07 C5H9+ 1 69.0699 1.95 79.0543 C6H7+ 1 79.0542 0.72 81.0699 C6H9+ 1 81.0699 0.84 91.0542 C7H7+ 1 91.0542 0.16 93.0699 C7H9+ 1 93.0699 0.62 95.0855 C7H11+ 1 95.0855 0.19 105.0699 C8H9+ 1 105.0699 0.12 107.0855 C8H11+ 1 107.0855 -0.02 109.1013 C8H13+ 1 109.1012 0.91 111.1168 C8H15+ 1 111.1168 -0.06 119.0855 C9H11+ 1 119.0855 0.03 121.1012 C9H13+ 1 121.1012 0.11 123.1169 C9H15+ 1 123.1168 0.55 133.1014 C10H13+ 1 133.1012 1.94 135.1169 C10H15+ 1 135.1168 0.19 137.1326 C10H17+ 1 137.1325 1.03 139.1119 C9H15O+ 1 139.1117 1.22 147.1167 C11H15+ 1 147.1168 -0.79 149.1325 C11H17+ 1 149.1325 0.43 159.1165 C12H15+ 1 159.1168 -1.94 161.1327 C12H17+ 1 161.1325 1.44 167.1067 C10H15O2+ 1 167.1067 0.35 173.1324 C13H17+ 1 173.1325 -0.26 179.1067 C11H15O2+ 1 179.1067 0.3 193.1227 C12H17O2+ 1 193.1223 2.2 201.1637 C15H21+ 1 201.1638 -0.48 257.2265 C19H29+ 1 257.2264 0.54 285.221 C20H29O+ 1 285.2213 -0.88 303.2321 C20H31O2+ 1 303.2319 0.89 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 57.0701 5411.9 24 67.0543 14675.5 66 69.07 11975.9 54 79.0543 16903.6 77 81.0699 54113.9 246 91.0542 5980.8 27 93.0699 64514.8 293 95.0855 14999.5 68 105.0699 6788.4 30 107.0855 48909.4 222 109.1013 63831.6 290 111.1168 2995.5 13 119.0855 5190.7 23 121.1012 82112.8 374 123.1169 219272.4 999 133.1014 22729 103 135.1169 60318.8 274 137.1326 23617.4 107 139.1119 27373.9 124 147.1167 19204.8 87 149.1325 80082 364 159.1165 4395.6 20 161.1327 3097.8 14 167.1067 23787.6 108 173.1324 4251.8 19 179.1067 3763.5 17 193.1227 3562.1 16 201.1637 14450.9 65 257.2265 72581.4 330 285.221 23965.6 109 303.2321 179607.4 818 //