ACCESSION: MSBNK-NaToxAq-NA001401
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00dv-0900000000-2d63fde7b6fe6a520d58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -2.87
  79.054 C6H7+ 1 79.0542 -3.38
  81.0695 C6H9+ 1 81.0699 -4.88
  91.054 C7H7+ 1 91.0542 -1.99
  93.0697 C7H9+ 1 93.0699 -2.22
  105.0696 C8H9+ 1 105.0699 -2.51
  107.0853 C8H11+ 1 107.0855 -2.23
  115.0537 C9H7+ 1 115.0542 -4.26
  116.0618 C9H8+ 1 116.0621 -1.92
  117.0696 C9H9+ 1 117.0699 -2.29
  119.0852 C9H11+ 1 119.0855 -2.49
  121.1007 C9H13+ 1 121.1012 -3.69
  128.0617 C10H8+ 1 128.0621 -2.45
  129.0696 C10H9+ 1 129.0699 -2.43
  130.0774 C10H10+ 1 130.0777 -2.42
  131.0852 C10H11+ 1 131.0855 -2.3
  132.093 C10H12+ 1 132.0934 -2.4
  133.1009 C10H13+ 1 133.1012 -2.38
  141.0696 C11H9+ 1 141.0699 -2.24
  142.0774 C11H10+ 1 142.0777 -2.22
  143.0852 C11H11+ 1 143.0855 -2.09
  144.0931 C11H12+ 1 144.0934 -2.04
  145.1009 C11H13+ 1 145.1012 -2
  147.1165 C11H15+ 1 147.1168 -2.32
  153.0696 C12H9+ 1 153.0699 -1.92
  155.0853 C12H11+ 1 155.0855 -1.71
  156.0931 C12H12+ 1 156.0934 -1.79
  157.0646 C11H9O+ 1 157.0648 -1.13
  157.1008 C12H13+ 1 157.1012 -2.16
  158.0724 C11H10O+ 1 158.0726 -1.4
  158.1087 C12H14+ 1 158.109 -1.84
  159.0802 C11H11O+ 1 159.0804 -1.65
  159.1166 C12H15+ 1 159.1168 -1.71
  160.1241 C12H16+ 1 160.1247 -3.39
  163.111 C11H15O+ 1 163.1117 -4.46
  166.0773 C13H10+ 1 166.0777 -2.27
  167.0854 C13H11+ 1 167.0855 -0.81
  168.093 C13H12+ 1 168.0934 -1.91
  170.1087 C13H14+ 1 170.109 -1.63
  171.0801 C12H11O+ 1 171.0804 -1.74
  171.1164 C13H15+ 1 171.1168 -2.41
  172.088 C12H12O+ 1 172.0883 -1.81
  173.0958 C12H13O+ 1 173.0961 -1.89
  173.1321 C13H17+ 1 173.1325 -2.2
  174.1036 C12H14O+ 1 174.1039 -1.87
  175.1118 C12H15O+ 1 175.1117 0.06
  181.1013 C14H13+ 1 181.1012 0.65
  183.1164 C14H15+ 1 183.1168 -2.29
  185.0957 C13H13O+ 1 185.0961 -2.24
  186.1035 C13H14O+ 1 186.1039 -1.99
  187.1113 C13H15O+ 1 187.1117 -2.48
  188.1191 C13H16O+ 1 188.1196 -2.55
  199.1123 C14H15O+ 1 199.1117 2.85
  201.1269 C14H17O+ 1 201.1274 -2.2
  204.1141 C13H16O2+ 1 204.1145 -1.93
  219.1376 C14H19O2+ 1 219.138 -1.69
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  67.054 2170.8 17
  79.054 2754.1 22
  81.0695 1596.1 13
  91.054 17619 145
  93.0697 2608.3 21
  105.0696 35912.4 296
  107.0853 2066.3 17
  115.0537 3917.3 32
  116.0618 4425.1 36
  117.0696 18311.4 151
  119.0852 34122.9 281
  121.1007 1182.8 9
  128.0617 10729.1 88
  129.0696 40183.4 331
  130.0774 33985.6 280
  131.0852 40227.2 332
  132.093 2464.5 20
  133.1009 25242.7 208
  141.0696 8033.3 66
  142.0774 20160.2 166
  143.0852 91551.1 755
  144.0931 33515.1 276
  145.1009 120979.1 999
  147.1165 1964.3 16
  153.0696 38802.7 320
  155.0853 23527.2 194
  156.0931 15698.4 129
  157.0646 5986.8 49
  157.1008 16281 134
  158.0724 7335.8 60
  158.1087 38857.9 320
  159.0802 36949.9 305
  159.1166 10524.7 86
  160.1241 2730.5 22
  163.111 3244.1 26
  166.0773 2269 18
  167.0854 7402.3 61
  168.093 61759.8 509
  170.1087 3544 29
  171.0801 55604 459
  171.1164 8925.6 73
  172.088 25408.7 209
  173.0958 70442.4 581
  173.1321 23647.5 195
  174.1036 18743.3 154
  175.1118 1523.4 12
  181.1013 2975.6 24
  183.1164 22629.7 186
  185.0957 5715.9 47
  186.1035 72070.1 595
  187.1113 1868.1 15
  188.1191 4257.3 35
  199.1123 2687.3 22
  201.1269 36441.3 300
  204.1141 2793.2 23
  219.1376 6008.9 49
//