ACCESSION: MSBNK-NaToxAq-NA001663
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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 10.560 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.0117
MS$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$SPLASH: splash10-0kfy-0900000000-9e7b31af653c8ba366d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0696 C8H9+ 1 105.0699 -2.42
  129.0696 C10H9+ 1 129.0699 -2.13
  130.0775 C10H10+ 1 130.0777 -1.41
  142.0777 C11H10+ 1 142.0777 -0.28
  143.0851 C11H11+ 1 143.0855 -3.06
  145.1013 C11H13+ 1 145.1012 0.57
  153.0694 C12H9+ 1 153.0699 -2.8
  159.0799 C11H11O+ 1 159.0804 -3.16
  168.093 C13H12+ 1 168.0934 -2.16
  171.0798 C12H11O+ 1 171.0804 -4.02
  173.0957 C12H13O+ 1 173.0961 -2.03
  186.1038 C13H14O+ 1 186.1039 -0.86
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  105.0696 1333 268
  129.0696 2140 431
  130.0775 1063.5 214
  142.0777 1151.1 232
  143.0851 4951.6 999
  145.1013 3074.1 620
  153.0694 2737.2 552
  159.0799 1371.1 276
  168.093 1941.5 391
  171.0798 2117.3 427
  173.0957 2731.8 551
  186.1038 1197.4 241
//