ACCESSION: MSBNK-NaToxAq-NA001908
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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 10.404 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$SPLASH: splash10-004l-0900000000-1a973e52079a5e3df9fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.66
  105.0695 C8H9+ 1 105.0699 -3.26
  115.054 C9H7+ 1 115.0542 -1.54
  128.0618 C10H8+ 1 128.0621 -2.12
  129.0698 C10H9+ 1 129.0699 -0.7
  130.0776 C10H10+ 1 130.0777 -0.94
  143.0852 C11H11+ 1 143.0855 -2.17
  145.101 C11H13+ 1 145.1012 -0.99
  153.0693 C12H9+ 1 153.0699 -4.06
  159.0805 C11H11O+ 1 159.0804 0.19
  171.0803 C12H11O+ 1 171.0804 -1.03
  173.0957 C12H13O+ 1 173.0961 -2.15
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0541 1892.1 475
  105.0695 1771.9 445
  115.054 1898.7 476
  128.0618 3977.1 999
  129.0698 3429.5 861
  130.0776 1855.6 466
  143.0852 2573.6 646
  145.101 1677.7 421
  153.0693 1262.9 317
  159.0805 1774.1 445
  171.0803 1843 462
  173.0957 1645.1 413
//