ACCESSION: MSBNK-NaToxAq-NA001157
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 9.273 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$SPLASH: splash10-0udi-0390000000-353f19db3caa6d8109ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.1007 C10H13+ 1 133.1012 -3.87
  143.0853 C11H11+ 1 143.0855 -1.67
  145.1007 C11H13+ 1 145.1012 -3.12
  156.0932 C12H12+ 1 156.0934 -0.71
  157.1007 C12H13+ 1 157.1012 -3.04
  159.1164 C12H15+ 1 159.1168 -2.61
  163.1113 C11H15O+ 1 163.1117 -2.61
  170.1085 C13H14+ 1 170.109 -2.71
  173.1319 C13H17+ 1 173.1325 -3.5
  183.1165 C14H15+ 1 183.1168 -1.73
  185.132 C14H17+ 1 185.1325 -2.69
  198.1036 C14H14O+ 1 198.1039 -1.51
  201.1268 C14H17O+ 1 201.1274 -2.77
  203.1425 C14H19O+ 1 203.143 -2.89
  213.1267 C15H17O+ 1 213.1274 -3.18
  231.1372 C15H19O2+ 1 231.138 -3.19
  249.1477 C15H21O3+ 1 249.1485 -3.14
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  133.1007 2662.9 7
  143.0853 1552.8 4
  145.1007 891.3 2
  156.0932 1540 4
  157.1007 12567 35
  159.1164 1056.2 2
  163.1113 8432.9 23
  170.1085 14103.6 39
  173.1319 1838.3 5
  183.1165 746.7 2
  185.132 157421.6 443
  198.1036 2056.1 5
  201.1268 10198.6 28
  203.1425 354505.6 999
  213.1267 35259.6 99
  231.1372 169956.6 478
  249.1477 33699.3 94
//