ACCESSION: MSBNK-NaToxAq-NA001783
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004l-0900000000-8a422061b3be6075d033
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.08
  77.0384 C6H5+ 1 77.0386 -2.1
  79.0541 C6H7+ 1 79.0542 -1.65
  91.054 C7H7+ 1 91.0542 -2.29
  93.0697 C7H9+ 1 93.0699 -1.86
  103.054 C8H7+ 1 103.0542 -2.39
  104.0617 C8H8+ 1 104.0621 -3.53
  105.0696 C8H9+ 1 105.0699 -2.31
  115.054 C9H7+ 1 115.0542 -2.17
  116.0618 C9H8+ 1 116.0621 -2.35
  117.0696 C9H9+ 1 117.0699 -2.26
  119.0853 C9H11+ 1 119.0855 -2.32
  127.054 C10H7+ 1 127.0542 -1.7
  128.0618 C10H8+ 1 128.0621 -2.29
  129.0696 C10H9+ 1 129.0699 -2.28
  130.0774 C10H10+ 1 130.0777 -2.49
  131.0489 C9H7O+ 1 131.0491 -1.94
  131.0852 C10H11+ 1 131.0855 -2.24
  132.093 C10H12+ 1 132.0934 -2.33
  133.101 C10H13+ 1 133.1012 -1.51
  141.0696 C11H9+ 1 141.0699 -2.1
  142.0774 C11H10+ 1 142.0777 -1.88
  143.0852 C11H11+ 1 143.0855 -1.97
  144.0565 C10H8O+ 1 144.057 -2.95
  144.0931 C11H12+ 1 144.0934 -2.06
  145.0644 C10H9O+ 1 145.0648 -2.39
  145.1009 C11H13+ 1 145.1012 -1.93
  152.0618 C12H8+ 1 152.0621 -1.6
  153.0696 C12H9+ 1 153.0699 -2.1
  154.0776 C12H10+ 1 154.0777 -0.7
  155.0853 C12H11+ 1 155.0855 -1.69
  156.0929 C12H12+ 1 156.0934 -2.85
  157.0645 C11H9O+ 1 157.0648 -1.9
  157.1009 C12H13+ 1 157.1012 -1.57
  158.0723 C11H10O+ 1 158.0726 -2.08
  158.1084 C12H14+ 1 158.109 -3.78
  159.0801 C11H11O+ 1 159.0804 -2.07
  165.0696 C13H9+ 1 165.0699 -1.65
  166.0775 C13H10+ 1 166.0777 -1.47
  167.0852 C13H11+ 1 167.0855 -1.93
  168.0928 C13H12+ 1 168.0934 -3.47
  169.1006 C13H13+ 1 169.1012 -3.45
  170.0727 C12H10O+ 1 170.0726 0.39
  171.0801 C12H11O+ 1 171.0804 -1.93
  172.0875 C12H12O+ 1 172.0883 -4.58
  173.0957 C12H13O+ 1 173.0961 -2
  185.0955 C13H13O+ 1 185.0961 -3.42
  186.104 C13H14O+ 1 186.1039 0.69
  187.111 C13H15O+ 1 187.1117 -3.81
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  67.0541 1777.6 14
  77.0384 7405.5 59
  79.0541 10305.2 83
  91.054 65604.9 531
  93.0697 1861.4 15
  103.054 10012.9 81
  104.0617 1362.5 11
  105.0696 64696.8 524
  115.054 53849 436
  116.0618 19838.7 160
  117.0696 28951.5 234
  119.0853 14451.2 117
  127.054 3392.3 27
  128.0618 123340.1 999
  129.0696 106352 861
  130.0774 53026.4 429
  131.0489 2256.3 18
  131.0852 17884.8 144
  132.093 2657.6 21
  133.101 3483.2 28
  141.0696 44580.9 361
  142.0774 24519.2 198
  143.0852 73994.6 599
  144.0565 7051.3 57
  144.0931 5942 48
  145.0644 9429.5 76
  145.1009 34615.4 280
  152.0618 18943.1 153
  153.0696 49911.2 404
  154.0776 4356 35
  155.0853 21210.4 171
  156.0929 5917.3 47
  157.0645 16446.2 133
  157.1009 6094.6 49
  158.0723 34025 275
  158.1084 2543.3 20
  159.0801 30115 243
  165.0696 6417.7 51
  166.0775 2572.4 20
  167.0852 20985.8 169
  168.0928 5368.1 43
  169.1006 1889.3 15
  170.0727 1535.5 12
  171.0801 44086.4 357
  172.0875 3001.7 24
  173.0957 41441.3 335
  185.0955 5770.8 46
  186.104 3305.8 26
  187.111 1652.5 13
//