ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID7022047

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//