ACCESSION: MSBNK-NaToxAq-NA001786
RECORD_TITLE: Pterosin G; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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 8.481 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 257.1139
MS$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$SPLASH: splash10-002f-0900000000-be53aa6047f5bacf1f12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.55
  115.0539 C9H7+ 1 115.0542 -3.16
  128.0619 C10H8+ 1 128.0621 -1.34
  129.0697 C10H9+ 1 129.0699 -1.33
  141.0697 C11H9+ 1 141.0699 -1.56
  142.0772 C11H10+ 1 142.0777 -3.38
  143.0852 C11H11+ 1 143.0855 -1.97
  155.0855 C12H11+ 1 155.0855 -0.21
  156.0931 C12H12+ 1 156.0934 -1.58
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  91.0543 1683.3 101
  115.0539 2205.7 132
  128.0619 8995.6 541
  129.0697 3363 202
  141.0697 16586 999
  142.0772 1274.9 76
  143.0852 3923.1 236
  155.0855 3538.5 213
  156.0931 2949.9 177
//