ACCESSION: MSBNK-NaToxAq-NA001781
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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 10.329 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$SPLASH: splash10-00bc-0900000000-1b9be87b2b9a045735be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.78
  77.0384 C6H5+ 1 77.0386 -2.5
  79.054 C6H7+ 1 79.0542 -2.71
  91.054 C7H7+ 1 91.0542 -2.88
  93.0697 C7H9+ 1 93.0699 -1.61
  103.0539 C8H7+ 1 103.0542 -2.91
  104.062 C8H8+ 1 104.0621 -0.96
  105.0696 C8H9+ 1 105.0699 -2.75
  115.0539 C9H7+ 1 115.0542 -2.63
  116.0617 C9H8+ 1 116.0621 -2.74
  117.0695 C9H9+ 1 117.0699 -2.84
  119.0852 C9H11+ 1 119.0855 -2.96
  127.0539 C10H7+ 1 127.0542 -2.72
  128.0617 C10H8+ 1 128.0621 -2.65
  129.0695 C10H9+ 1 129.0699 -2.75
  130.0773 C10H10+ 1 130.0777 -2.96
  131.0491 C9H7O+ 1 131.0491 0.04
  131.0852 C10H11+ 1 131.0855 -2.82
  132.0931 C10H12+ 1 132.0934 -2.1
  133.1007 C10H13+ 1 133.1012 -3.23
  141.0695 C11H9+ 1 141.0699 -2.75
  142.0773 C11H10+ 1 142.0777 -2.52
  143.0852 C11H11+ 1 143.0855 -2.61
  144.0566 C10H8O+ 1 144.057 -2.74
  144.0929 C11H12+ 1 144.0934 -3.22
  145.0644 C10H9O+ 1 145.0648 -2.6
  145.1008 C11H13+ 1 145.1012 -2.66
  152.0616 C12H8+ 1 152.0621 -2.81
  153.0695 C12H9+ 1 153.0699 -2.5
  154.0773 C12H10+ 1 154.0777 -2.59
  155.0852 C12H11+ 1 155.0855 -2.38
  156.0929 C12H12+ 1 156.0934 -2.66
  157.0644 C11H9O+ 1 157.0648 -2.29
  157.1008 C12H13+ 1 157.1012 -2.54
  158.0722 C11H10O+ 1 158.0726 -2.37
  158.1085 C12H14+ 1 158.109 -3.49
  159.0801 C11H11O+ 1 159.0804 -2.26
  165.0696 C13H9+ 1 165.0699 -1.74
  166.0772 C13H10+ 1 166.0777 -3.03
  167.0851 C13H11+ 1 167.0855 -2.57
  168.0928 C13H12+ 1 168.0934 -3.1
  169.1009 C13H13+ 1 169.1012 -1.91
  170.0721 C12H10O+ 1 170.0726 -2.84
  171.0801 C12H11O+ 1 171.0804 -2.28
  172.0879 C12H12O+ 1 172.0883 -2.01
  173.0956 C12H13O+ 1 173.0961 -2.7
  183.1164 C14H15+ 1 183.1168 -2.32
  185.0955 C13H13O+ 1 185.0961 -3.09
  186.1035 C13H14O+ 1 186.1039 -2.43
  187.1111 C13H15O+ 1 187.1117 -3.4
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  67.054 1552.1 14
  77.0384 4631.1 44
  79.054 6630.3 63
  91.054 56241.6 537
  93.0697 2842.9 27
  103.0539 7260.8 69
  104.062 2061.1 19
  105.0696 71308.4 681
  115.0539 40409.8 386
  116.0617 15668.3 149
  117.0695 30606.5 292
  119.0852 22383.6 213
  127.0539 1945.3 18
  128.0617 89787 858
  129.0695 102660.8 981
  130.0773 61100 584
  131.0491 1224.7 11
  131.0852 23422.8 223
  132.0931 2918.3 27
  133.1007 8607.4 82
  141.0695 35880.8 343
  142.0773 26315.2 251
  143.0852 104496.7 999
  144.0566 5853.9 55
  144.0929 12258.4 117
  145.0644 7943.7 75
  145.1008 48879.5 467
  152.0616 11184.5 106
  153.0695 63429.7 606
  154.0773 5048.8 48
  155.0852 23875.4 228
  156.0929 10437.5 99
  157.0644 15947.5 152
  157.1008 9106.5 87
  158.0722 30845.6 294
  158.1085 5164.2 49
  159.0801 42541.2 406
  165.0696 4778.6 45
  166.0772 2477.7 23
  167.0851 23679 226
  168.0928 13623.8 130
  169.1009 1579.3 15
  170.0721 1797.3 17
  171.0801 66009.3 631
  172.0879 4805.3 45
  173.0956 64635.4 617
  183.1164 1739.6 16
  185.0955 8588.2 82
  186.1035 8865.5 84
  187.1111 2721.6 26
//