ACCESSION: MSBNK-NaToxAq-NA001664
RECORD_TITLE: Pterosin G; LC-ESI-ITFT; MS2; CE: 75%; 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 34

CH$NAME: Pterosin G
CH$NAME: (S)-2,3-Dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-1H-inden-1-one
CH$NAME: (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈O₃
CH$EXACT_MASS: 234.1256
CH$SMILES: CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@H](C2)CO
CH$IUPAC: InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1
CH$LINK: CAS 40717-56-4
CH$LINK: PUBCHEM CID:169739
CH$LINK: INCHIKEY LGXRGPOUGZXSEB-NSHDSACASA-N
CH$LINK: CHEMSPIDER 148440
CH$LINK: COMPTOX DTXSID30189514

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 8.475 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.132
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1329
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$SPLASH: splash10-0a4l-0900000000-b3a2f1d78f3ad7424504
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0852 C9H11+ 1 119.0855 -3.06
  128.0618 C10H8+ 1 128.0621 -1.79
  129.0696 C10H9+ 1 129.0699 -2.13
  141.0697 C11H9+ 1 141.0699 -1.57
  142.0774 C11H10+ 1 142.0777 -2.11
  143.0853 C11H11+ 1 143.0855 -1.56
  155.0854 C12H11+ 1 155.0855 -0.82
  156.0931 C12H12+ 1 156.0934 -1.7
  171.1165 C13H15+ 1 171.1168 -1.93
  187.1111 C13H15O+ 1 187.1117 -3.55
  189.127 C13H17O+ 1 189.1274 -1.99
  199.111 C14H15O+ 1 199.1117 -3.74
  217.1216 C14H17O2+ 1 217.1223 -3.32
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  119.0852 2270.6 34
  128.0618 9577.2 145
  129.0696 5721.2 86
  141.0697 16293.5 247
  142.0774 6076.9 92
  143.0853 19851.1 301
  155.0854 5367.4 81
  156.0931 65797.9 999
  171.1165 14435 219
  187.1111 1748.1 26
  189.127 6121.5 92
  199.111 1434.9 21
  217.1216 3445.4 52
//