ACCESSION: MSBNK-NaToxAq-NA001283
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 65%; 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 35

CH$NAME: Pterosin A
CH$NAME: (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₀O₃
CH$EXACT_MASS: 248.1412
CH$SMILES: CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO
CH$IUPAC: InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1
CH$LINK: CAS 37124-17-7
CH$LINK: PUBCHEM CID:135017
CH$LINK: INCHIKEY BDZJLPDYMKPKGC-HNNXBMFYSA-N
CH$LINK: CHEMSPIDER 118974
CH$LINK: COMPTOX DTXSID60957329

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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 9.274 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.1476
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1485
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$SPLASH: splash10-059i-0910000000-e7387f709f962d3064fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.07 C10H9+ 1 129.0699 0.95
  142.0775 C11H10+ 1 142.0777 -1.53
  143.085 C11H11+ 1 143.0855 -3.43
  145.1005 C11H13+ 1 145.1012 -4.42
  155.0851 C12H11+ 1 155.0855 -2.45
  156.0932 C12H12+ 1 156.0934 -1.17
  157.1007 C12H13+ 1 157.1012 -2.81
  170.1087 C13H14+ 1 170.109 -2.02
  173.1322 C13H17+ 1 173.1325 -1.79
  185.132 C14H17+ 1 185.1325 -2.46
  203.1427 C14H19O+ 1 203.143 -1.62
  213.1268 C15H17O+ 1 213.1274 -2.99
  231.1375 C15H19O2+ 1 231.138 -1.85
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  129.07 1760.1 44
  142.0775 5779.6 147
  143.085 6515.4 165
  145.1005 2211.2 56
  155.0851 5549.4 141
  156.0932 9368.9 238
  157.1007 19634.4 499
  170.1087 36897.9 939
  173.1322 1737.5 44
  185.132 39247.5 999
  203.1427 11365.9 289
  213.1268 3313.1 84
  231.1375 1184.7 30
//