ACCESSION: MSBNK-AAFC-AC000896
RECORD_TITLE: Andrastin C; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]-
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Andrastin C
CH$NAME: (3S,5S,8S,9S,10R,13R,14R)-3-acetyloxy-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₇H₃₈O₆
CH$EXACT_MASS: 458.26685
CH$SMILES: CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)O)C)(C)C)OC(=O)C)C
CH$IUPAC: InChI=1S/C27H38O6/c1-14-13-18-24(6)11-10-19(33-16(3)28)23(4,5)17(24)9-12-25(18,7)27(22(31)32)21(30)15(2)20(29)26(14,27)8/h13,17-19,29H,9-12H2,1-8H3,(H,31,32)/t17-,18+,19+,24-,25+,26+,27-/m1/s1
CH$LINK: INCHIKEY LBBHTACWNVOYKN-SNQWNFAUSA-N
CH$LINK: PUBCHEM CID:44282265
CH$LINK: CHEMSPIDER 8157850

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 4.32
AC$CHROMATOGRAPHY: NAPS_RTI 1577
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 397.2369
MS$FOCUSED_ION: PRECURSOR_M/Z 457.2601
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0002-2009000000-163ddd55c4c3e41b3c60
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  242.076 C18H10O1- 9.44
  323.1989 C22H27O2- -8.56
  365.2119 C24H29O3- -0.9
  397.2369 C25H33O4- -3.89
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.3524 2075.928466796875 43
  56.5546 2081.28369140625 43
  59.52 1909.478515625 39
  59.6117 2117.20654296875 44
  62.8747 2099.449462890625 44
  63.6682 2100.441162109375 44
  95.6134 2316.996826171875 48
  103.6868 2591.295654296875 54
  117.8878 2277.895263671875 47
  242.0737 3133.81640625 66
  323.2017 6215.53759765625 132
  365.2122 4234.65283203125 89
  397.2384 46609.1484375 999
//