ACCESSION: MSBNK-NaToxAq-NA001271
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 10.332 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 219.1371
MS$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$SPLASH: splash10-0uxr-0960000000-3b7a3abc833fc118a24b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.51
69.0331 C4H5O+ 1 69.0335 -4.98
91.0538 C7H7+ 1 91.0542 -4.17
95.0491 C6H7O+ 1 95.0491 -0.45
105.0696 C8H9+ 1 105.0699 -2.8
107.0851 C8H11+ 1 107.0855 -3.95
117.0696 C9H9+ 1 117.0699 -2.19
119.0852 C9H11+ 1 119.0855 -2.74
121.101 C9H13+ 1 121.1012 -1.69
129.0695 C10H9+ 1 129.0699 -3.07
130.0773 C10H10+ 1 130.0777 -3.28
131.0851 C10H11+ 1 131.0855 -2.9
133.1008 C10H13+ 1 133.1012 -3.05
141.0696 C11H9+ 1 141.0699 -1.86
142.0773 C11H10+ 1 142.0777 -2.49
143.0852 C11H11+ 1 143.0855 -2.58
144.0929 C11H12+ 1 144.0934 -3.19
145.1008 C11H13+ 1 145.1012 -2.63
147.1165 C11H15+ 1 147.1168 -2.35
149.0957 C10H13O+ 1 149.0961 -2.34
153.0693 C12H9+ 1 153.0699 -3.67
155.0852 C12H11+ 1 155.0855 -2.25
156.0931 C12H12+ 1 156.0934 -1.46
157.1007 C12H13+ 1 157.1012 -2.81
158.0729 C11H10O+ 1 158.0726 1.62
158.1086 C12H14+ 1 158.109 -2.59
159.0801 C11H11O+ 1 159.0804 -2.02
159.1164 C12H15+ 1 159.1168 -2.45
161.1323 C12H17+ 1 161.1325 -1.32
163.1114 C11H15O+ 1 163.1117 -2.33
167.0854 C13H11+ 1 167.0855 -0.69
168.093 C13H12+ 1 168.0934 -2.32
170.1086 C13H14+ 1 170.109 -2.2
171.0803 C12H11O+ 1 171.0804 -1.07
171.1165 C13H15+ 1 171.1168 -1.92
172.0878 C12H12O+ 1 172.0883 -2.47
173.0957 C12H13O+ 1 173.0961 -2.09
173.132 C13H17+ 1 173.1325 -2.5
174.1034 C12H14O+ 1 174.1039 -2.68
175.1115 C12H15O+ 1 175.1117 -1.35
181.1007 C14H13+ 1 181.1012 -2.77
183.1164 C14H15+ 1 183.1168 -2.24
186.1035 C13H14O+ 1 186.1039 -2.24
188.119 C13H16O+ 1 188.1196 -3.11
191.1425 C13H19O+ 1 191.143 -3.07
199.1112 C14H15O+ 1 199.1117 -2.57
201.1269 C14H17O+ 1 201.1274 -2.54
204.1138 C13H16O2+ 1 204.1145 -3.15
219.1373 C14H19O2+ 1 219.138 -2.91
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
67.0539 2155.9 5
69.0331 2632.5 6
91.0538 2013.3 5
95.0491 1761.2 4
105.0696 7572.6 19
107.0851 2459.7 6
117.0696 3547.7 9
119.0852 18175.7 46
121.101 1268.4 3
129.0695 3841 9
130.0773 3008.5 7
131.0851 35983.4 92
133.1008 19757.1 50
141.0696 3030.3 7
142.0773 8629.2 22
143.0852 20469.4 52
144.0929 12498.1 32
145.1008 120771.4 309
147.1165 2261.5 5
149.0957 5659.3 14
153.0693 4430.8 11
155.0852 20805.4 53
156.0931 5711.4 14
157.1007 15059.7 38
158.0729 2128.3 5
158.1086 31892.3 81
159.0801 8550.2 21
159.1164 25084.8 64
161.1323 1329.5 3
163.1114 22889.7 58
167.0854 1249.5 3
168.093 65639.3 168
170.1086 1084 2
171.0803 2644.5 6
171.1165 12305.5 31
172.0878 17388.3 44
173.0957 31325.1 80
173.132 98839.3 253
174.1034 18244.4 46
175.1115 4682.5 12
181.1007 2296.9 5
183.1164 82658.1 212
186.1035 69303 177
188.119 4631.2 11
191.1425 5240.4 13
199.1112 12753.5 32
201.1269 389309.4 999
204.1138 5592.2 14
219.1373 198365.5 509
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