ACCESSION: MSBNK-HBM4EU-HB003672
RECORD_TITLE: Andrastin A; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 64

CH$NAME: Andrastin A
CH$NAME: methyl 3-acetyloxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₈H₃₈O₇
CH$EXACT_MASS: 486.2618
CH$SMILES: CC1C(=O)C2(C(=CC3C(C2(C1=O)C(=O)OC)(CCC4C3(CCC(C4(C)C)OC(=O)C)C=O)C)C)C
CH$IUPAC: InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,16,18-20H,9-12H2,1-8H3
CH$LINK: CAS 174232-42-9
CH$LINK: PUBCHEM CID:3596515
CH$LINK: INCHIKEY GRBXNADBNJGZRK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2832507

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 23.422 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 487.2703
MS$FOCUSED_ION: PRECURSOR_M/Z 487.269
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8750042.074951
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 3.2.0

PK$SPLASH: splash10-0fr6-0970000000-d6b710f931d5c607f7c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.0394 C8H7O3+ 1 151.039 2.6
  175.1476 C13H19+ 1 175.1481 -2.93
  185.1321 C14H17+ 1 185.1325 -1.83
  199.2852 C8H39O4+ 1 199.2843 4.38
  215.1798 C16H23+ 1 215.1794 1.75
  243.1746 C17H23O+ 1 243.1743 0.96
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  151.0394 7818.1 787
  175.1476 2492.6 250
  185.1321 4733.7 476
  199.2852 3434.3 345
  215.1798 5449.4 548
  243.1746 9922.4 999
//