ACCESSION: MSBNK-NaToxAq-NA001149
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 50%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 10.492 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.0116
MS$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$SPLASH: splash10-0uxr-0490000000-d58d6a7979524d267c3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.05
  131.0855 C10H11+ 1 131.0855 -0.45
  145.1009 C11H13+ 1 145.1012 -1.76
  158.1092 C12H14+ 1 158.109 1.03
  159.1164 C12H15+ 1 159.1168 -2.9
  168.0933 C13H12+ 1 168.0934 -0.03
  173.1322 C13H17+ 1 173.1325 -1.65
  183.1164 C14H15+ 1 183.1168 -2.48
  186.104 C13H14O+ 1 186.1039 0.33
  201.1271 C14H17O+ 1 201.1274 -1.25
  219.1375 C14H19O2+ 1 219.138 -2.11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0384 1112.7 34
  131.0855 1488.8 46
  145.1009 5975.5 185
  158.1092 1264.4 39
  159.1164 1414.5 43
  168.0933 3239.8 100
  173.1322 6148.5 190
  183.1164 6198.8 192
  186.104 3422.5 106
  201.1271 32240.5 999
  219.1375 20331.6 629
//