ACCESSION: MSBNK-NaToxAq-NA001404
RECORD_TITLE: Pterosin G; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 8.432 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.1318
MS$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$SPLASH: splash10-0a4l-0900000000-75030db8e01522709573
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.054 C7H7+ 1 91.0542 -2.16
  105.0697 C8H9+ 1 105.0699 -2.14
  115.0539 C9H7+ 1 115.0542 -3.14
  119.0852 C9H11+ 1 119.0855 -2.62
  128.0618 C10H8+ 1 128.0621 -2.21
  129.0696 C10H9+ 1 129.0699 -2.31
  130.0772 C10H10+ 1 130.0777 -3.83
  131.0853 C10H11+ 1 131.0855 -1.72
  133.1009 C10H13+ 1 133.1012 -2.26
  141.0696 C11H9+ 1 141.0699 -2.13
  142.0774 C11H10+ 1 142.0777 -2.22
  143.0852 C11H11+ 1 143.0855 -2.09
  144.0928 C11H12+ 1 144.0934 -3.84
  145.1009 C11H13+ 1 145.1012 -1.58
  154.0778 C12H10+ 1 154.0777 0.46
  155.0853 C12H11+ 1 155.0855 -1.41
  156.093 C12H12+ 1 156.0934 -1.98
  158.1086 C12H14+ 1 158.109 -2.71
  159.0797 C11H11O+ 1 159.0804 -4.53
  159.1165 C12H15+ 1 159.1168 -1.9
  169.1009 C13H13+ 1 169.1012 -1.81
  171.0802 C12H11O+ 1 171.0804 -1.47
  171.1165 C13H15+ 1 171.1168 -1.97
  187.1114 C13H15O+ 1 187.1117 -1.9
  189.127 C13H17O+ 1 189.1274 -2.15
  199.1111 C14H15O+ 1 199.1117 -3.43
  217.1218 C14H17O2+ 1 217.1223 -2.25
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  91.054 1520.2 11
  105.0697 6085.2 44
  115.0539 1544.4 11
  119.0852 3661.5 26
  128.0618 14637.1 107
  129.0696 10334.9 75
  130.0772 4740.2 34
  131.0853 4433.4 32
  133.1009 2472.8 18
  141.0696 22069.2 162
  142.0774 9506.2 69
  143.0852 48267.6 354
  144.0928 5731.7 42
  145.1009 9048.5 66
  154.0778 1689.9 12
  155.0853 8421.5 61
  156.093 136051.7 999
  158.1086 3711.1 27
  159.0797 1414.5 10
  159.1165 10288 75
  169.1009 5410.5 39
  171.0802 4554.2 33
  171.1165 45744.9 335
  187.1114 7041.5 51
  189.127 20090.8 147
  199.1111 8219.1 60
  217.1218 12997.2 95
//