ACCESSION: MSBNK-NaToxAq-NA001399
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0fyt-0910000000-bc550c0b99ff2bd72255
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.24
79.0538 C6H7+ 1 79.0542 -4.92
81.0697 C6H9+ 1 81.0699 -2.43
91.0539 C7H7+ 1 91.0542 -3.5
93.0699 C7H9+ 1 93.0699 -0.09
105.0695 C8H9+ 1 105.0699 -3.31
107.0851 C8H11+ 1 107.0855 -4.15
115.0537 C9H7+ 1 115.0542 -4.4
116.0616 C9H8+ 1 116.0621 -4.02
117.0695 C9H9+ 1 117.0699 -3.2
119.0851 C9H11+ 1 119.0855 -3.71
121.1006 C9H13+ 1 121.1012 -4.64
128.0616 C10H8+ 1 128.0621 -3.88
129.0694 C10H9+ 1 129.0699 -3.61
130.0773 C10H10+ 1 130.0777 -3.13
131.0851 C10H11+ 1 131.0855 -3.23
132.093 C10H12+ 1 132.0934 -2.52
133.1007 C10H13+ 1 133.1012 -3.52
141.0694 C11H9+ 1 141.0699 -3.43
142.0773 C11H10+ 1 142.0777 -2.76
143.0851 C11H11+ 1 143.0855 -3.05
144.093 C11H12+ 1 144.0934 -2.79
145.1007 C11H13+ 1 145.1012 -3.16
147.1165 C11H15+ 1 147.1168 -2.11
153.0694 C12H9+ 1 153.0699 -2.82
155.0851 C12H11+ 1 155.0855 -2.89
156.093 C12H12+ 1 156.0934 -2.28
157.0641 C11H9O+ 1 157.0648 -4.44
157.1007 C12H13+ 1 157.1012 -2.74
158.072 C11H10O+ 1 158.0726 -3.62
158.1085 C12H14+ 1 158.109 -3
159.08 C11H11O+ 1 159.0804 -2.71
159.1163 C12H15+ 1 159.1168 -3.05
160.1242 C12H16+ 1 160.1247 -3.1
163.1115 C11H15O+ 1 163.1117 -1.47
167.0849 C13H11+ 1 167.0855 -3.64
168.0929 C13H12+ 1 168.0934 -2.9
170.1087 C13H14+ 1 170.109 -1.9
171.08 C12H11O+ 1 171.0804 -2.63
171.1162 C13H15+ 1 171.1168 -3.48
172.0878 C12H12O+ 1 172.0883 -2.7
173.0956 C12H13O+ 1 173.0961 -3.03
173.1319 C13H17+ 1 173.1325 -3.08
174.1034 C12H14O+ 1 174.1039 -2.92
175.1111 C12H15O+ 1 175.1117 -3.52
181.1007 C14H13+ 1 181.1012 -2.63
183.1163 C14H15+ 1 183.1168 -3.12
185.0954 C13H13O+ 1 185.0961 -3.47
186.1033 C13H14O+ 1 186.1039 -3.14
188.1191 C13H16O+ 1 188.1196 -2.71
199.111 C14H15O+ 1 199.1117 -3.97
201.1267 C14H17O+ 1 201.1274 -3.19
204.1136 C13H16O2+ 1 204.1145 -4.4
219.1372 C14H19O2+ 1 219.138 -3.36
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
67.0539 4704.9 26
79.0538 1802.2 10
81.0697 1739.6 9
91.0539 11868.3 67
93.0699 1174.7 6
105.0695 26297.5 148
107.0851 3354.6 18
115.0537 2150 12
116.0616 2341 13
117.0695 15388.8 87
119.0851 33895.6 191
121.1006 2285 12
128.0616 5542.1 31
129.0694 24584.4 139
130.0773 23187.7 131
131.0851 59926.4 339
132.093 1935.7 10
133.1007 32709.9 185
141.0694 5640.3 31
142.0773 19656.9 111
143.0851 68016.4 385
144.093 36885.8 208
145.1007 176472.5 999
147.1165 2651.6 15
153.0694 28378.8 160
155.0851 30385.8 172
156.093 13767.9 77
157.0641 3305.8 18
157.1007 19642.7 111
158.072 5070.2 28
158.1085 56438.7 319
159.08 23374.3 132
159.1163 20138.8 114
160.1242 2640.9 14
163.1115 9329 52
167.0849 5260.4 29
168.0929 94708.5 536
170.1087 3664 20
171.08 35476.8 200
171.1162 13750.7 77
172.0878 32986.9 186
173.0956 67083.4 379
173.1319 64480.6 365
174.1034 24017.8 135
175.1111 2638.1 14
181.1007 4281.7 24
183.1163 53668.7 303
185.0954 4381 24
186.1033 115646.3 654
188.1191 6673.5 37
199.111 5545.3 31
201.1267 130641.6 739
204.1136 5505.2 31
219.1372 28224 159
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