ACCESSION: MSBNK-NaToxAq-NA001533
RECORD_TITLE: Pterosin G; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 34

CH$NAME: Pterosin G
CH$NAME: (S)-2,3-Dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-1H-inden-1-one
CH$NAME: (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈O₃
CH$EXACT_MASS: 234.1256
CH$SMILES: CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@H](C2)CO
CH$IUPAC: InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1
CH$LINK: CAS 40717-56-4
CH$LINK: PUBCHEM CID:169739
CH$LINK: INCHIKEY LGXRGPOUGZXSEB-NSHDSACASA-N
CH$LINK: CHEMSPIDER 148440
CH$LINK: COMPTOX DTXSID30189514

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.432 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.1318
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1329
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 2.12.0

PK$SPLASH: splash10-052f-0900000000-b3d9d70e26da87e0b3fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0539 C7H7+ 1 91.0542 -3.24
  105.0696 C8H9+ 1 105.0699 -2.8
  119.0854 C9H11+ 1 119.0855 -0.83
  128.0617 C10H8+ 1 128.0621 -2.45
  129.0695 C10H9+ 1 129.0699 -2.79
  130.0773 C10H10+ 1 130.0777 -2.89
  141.0695 C11H9+ 1 141.0699 -2.35
  142.0775 C11H10+ 1 142.0777 -1.69
  143.0852 C11H11+ 1 143.0855 -2.51
  144.093 C11H12+ 1 144.0934 -2.47
  145.1009 C11H13+ 1 145.1012 -1.58
  154.0771 C12H10+ 1 154.0777 -3.69
  155.0854 C12H11+ 1 155.0855 -0.72
  156.093 C12H12+ 1 156.0934 -2.28
  169.1011 C13H13+ 1 169.1012 -0.54
  171.1167 C13H15+ 1 171.1168 -0.81
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0539 2363.1 81
  105.0696 3434.2 118
  119.0854 1398.1 48
  128.0617 8847.9 305
  129.0695 5391.4 186
  130.0773 2032.4 70
  141.0695 27224.2 939
  142.0775 3491.8 120
  143.0852 11230.9 387
  144.093 2068.1 71
  145.1009 1365.3 47
  154.0771 1199.4 41
  155.0854 5734.3 197
  156.093 28948.3 999
  169.1011 1004 34
  171.1167 1501.2 51
//