ACCESSION: MSBNK-NaToxAq-NA001026
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 30%; 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 33

CH$NAME: Pterosin B
CH$NAME: (2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈O₂
CH$EXACT_MASS: 218.1307
CH$SMILES: C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
CH$IUPAC: InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1
CH$LINK: CAS 35349-03-2
CH$LINK: PUBCHEM CID:115049
CH$LINK: INCHIKEY SJNCSXMTBXDZQA-SECBINFHSA-N
CH$LINK: CHEMSPIDER 102965
CH$LINK: COMPTOX DTXSID70955715

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 10.388 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 219.1376
MS$FOCUSED_ION: PRECURSOR_M/Z 219.138
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$SPLASH: splash10-0udi-0090000000-6527d890a59172e728f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0858 C10H11+ 1 131.0855 1.71
  145.1013 C11H13+ 1 145.1012 0.85
  149.0962 C10H13O+ 1 149.0961 0.87
  155.0857 C12H11+ 1 155.0855 1.02
  157.1014 C12H13+ 1 157.1012 1.53
  159.1169 C12H15+ 1 159.1168 0.5
  163.1118 C11H15O+ 1 163.1117 0.44
  168.0934 C13H12+ 1 168.0934 0.27
  171.1171 C13H15+ 1 171.1168 1.52
  173.0961 C12H13O+ 1 173.0961 0.23
  173.1326 C13H17+ 1 173.1325 0.62
  183.1169 C14H15+ 1 183.1168 0.32
  186.104 C13H14O+ 1 186.1039 0.47
  191.1432 C13H19O+ 1 191.143 0.57
  199.1119 C14H15O+ 1 199.1117 0.96
  201.1274 C14H17O+ 1 201.1274 -0.01
  219.138 C14H19O2+ 1 219.138 0.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  131.0858 3662.1 1
  145.1013 11022.9 5
  149.0962 3974 2
  155.0857 6311.4 3
  157.1014 3784.5 1
  159.1169 10561.8 5
  163.1118 12831 6
  168.0934 10788 5
  171.1171 3047 1
  173.0961 9901.3 5
  173.1326 48262.9 24
  183.1169 82472.3 42
  186.104 3306.8 1
  191.1432 16689 8
  199.1119 23178.3 11
  201.1274 1949705.8 999
  219.138 313797.4 160
//