ACCESSION: MSBNK-NaToxAq-NA001528
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 10.370 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 219.137
MS$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$SPLASH: splash10-05fv-0900000000-3c603e4a0a3b6ef09a56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.4
  79.054 C6H7+ 1 79.0542 -3.48
  91.054 C7H7+ 1 91.0542 -2.66
  93.0697 C7H9+ 1 93.0699 -2.38
  105.0696 C8H9+ 1 105.0699 -2.65
  115.0538 C9H7+ 1 115.0542 -3.4
  116.0619 C9H8+ 1 116.0621 -1.39
  117.0696 C9H9+ 1 117.0699 -2.74
  119.0852 C9H11+ 1 119.0855 -2.62
  128.0617 C10H8+ 1 128.0621 -2.69
  129.0695 C10H9+ 1 129.0699 -2.55
  130.0774 C10H10+ 1 130.0777 -2.66
  131.0852 C10H11+ 1 131.0855 -2.41
  132.0933 C10H12+ 1 132.0934 -0.55
  133.1008 C10H13+ 1 133.1012 -2.72
  141.0696 C11H9+ 1 141.0699 -2.13
  142.0775 C11H10+ 1 142.0777 -1.69
  143.0852 C11H11+ 1 143.0855 -2.19
  144.093 C11H12+ 1 144.0934 -2.26
  145.1008 C11H13+ 1 145.1012 -2.32
  147.1165 C11H15+ 1 147.1168 -1.9
  153.0695 C12H9+ 1 153.0699 -2.62
  155.0852 C12H11+ 1 155.0855 -2.2
  156.0931 C12H12+ 1 156.0934 -1.4
  157.0644 C11H9O+ 1 157.0648 -2.4
  157.1009 C12H13+ 1 157.1012 -2.06
  158.0725 C11H10O+ 1 158.0726 -1.01
  158.1087 C12H14+ 1 158.109 -2.03
  159.0802 C11H11O+ 1 159.0804 -1.75
  159.1167 C12H15+ 1 159.1168 -1.04
  160.1245 C12H16+ 1 160.1247 -1.1
  166.0771 C13H10+ 1 166.0777 -3.74
  167.0853 C13H11+ 1 167.0855 -1.54
  168.093 C13H12+ 1 168.0934 -2
  170.1086 C13H14+ 1 170.109 -2.25
  171.0801 C12H11O+ 1 171.0804 -1.92
  171.1164 C13H15+ 1 171.1168 -2.59
  172.088 C12H12O+ 1 172.0883 -1.81
  173.0957 C12H13O+ 1 173.0961 -2.24
  173.1323 C13H17+ 1 173.1325 -1.23
  174.1034 C12H14O+ 1 174.1039 -2.75
  181.1011 C14H13+ 1 181.1012 -0.61
  183.1163 C14H15+ 1 183.1168 -2.62
  185.0957 C13H13O+ 1 185.0961 -2.15
  186.1035 C13H14O+ 1 186.1039 -2.15
  187.1117 C13H15O+ 1 187.1117 -0.03
  201.1269 C14H17O+ 1 201.1274 -2.2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.0541 1115.2 17
  79.054 2252.1 34
  91.054 15526.5 240
  93.0697 1899.2 29
  105.0696 28654.6 443
  115.0538 5036.1 77
  116.0619 3699.1 57
  117.0696 13074.4 202
  119.0852 16699.9 258
  128.0617 15969.6 247
  129.0695 38441.6 594
  130.0774 29664.1 458
  131.0852 19171.3 296
  132.0933 2041.3 31
  133.1008 13294.6 205
  141.0696 9582.6 148
  142.0775 13635.1 210
  143.0852 64570.4 999
  144.093 17921.6 277
  145.1008 56475.3 873
  147.1165 1379.5 21
  153.0695 32831.5 507
  155.0852 13506 208
  156.0931 9671.9 149
  157.0644 6380.8 98
  157.1009 10372.4 160
  158.0725 5935.4 91
  158.1087 14538.6 224
  159.0802 26429.2 408
  159.1167 3327.6 51
  160.1245 1870.2 28
  166.0771 1886.7 29
  167.0853 10464 161
  168.093 30128.9 466
  170.1086 1289.5 19
  171.0801 43281.5 669
  171.1164 3019.3 46
  172.088 10711.5 165
  173.0957 49244.4 761
  173.1323 4383.7 67
  174.1034 6421.2 99
  181.1011 1655.5 25
  183.1163 6590.3 101
  185.0957 5118.1 79
  186.1035 24593.3 380
  187.1117 1451.8 22
  201.1269 5692.3 88
//