ACCESSION: MSBNK-NaToxAq-NA001273
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-0v5j-0920000000-11675dc7b527249e198f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -2.8
69.0332 C4H5O+ 1 69.0335 -3.98
91.054 C7H7+ 1 91.0542 -2.49
95.0489 C6H7O+ 1 95.0491 -2.46
105.0696 C8H9+ 1 105.0699 -2.51
107.0851 C8H11+ 1 107.0855 -4.16
117.0696 C9H9+ 1 117.0699 -2.71
119.0852 C9H11+ 1 119.0855 -2.81
121.1008 C9H13+ 1 121.1012 -2.88
129.0695 C10H9+ 1 129.0699 -3.18
130.0773 C10H10+ 1 130.0777 -3.04
131.0852 C10H11+ 1 131.0855 -2.78
133.1008 C10H13+ 1 133.1012 -2.48
141.0692 C11H9+ 1 141.0699 -4.46
142.0774 C11H10+ 1 142.0777 -2.28
143.0852 C11H11+ 1 143.0855 -2.26
144.093 C11H12+ 1 144.0934 -2.45
145.1008 C11H13+ 1 145.1012 -2.52
147.1165 C11H15+ 1 147.1168 -1.93
149.0956 C10H13O+ 1 149.0961 -3.46
153.0696 C12H9+ 1 153.0699 -1.78
155.0852 C12H11+ 1 155.0855 -2.16
156.0931 C12H12+ 1 156.0934 -1.56
157.1008 C12H13+ 1 157.1012 -2.23
158.0722 C11H10O+ 1 158.0726 -2.34
158.1087 C12H14+ 1 158.109 -2.2
159.08 C11H11O+ 1 159.0804 -2.5
159.1165 C12H15+ 1 159.1168 -2.16
163.1114 C11H15O+ 1 163.1117 -2.24
167.0848 C13H11+ 1 167.0855 -4.16
168.093 C13H12+ 1 168.0934 -2.32
170.1087 C13H14+ 1 170.109 -1.75
171.0801 C12H11O+ 1 171.0804 -1.87
171.1165 C13H15+ 1 171.1168 -2.01
172.088 C12H12O+ 1 172.0883 -1.76
173.0957 C12H13O+ 1 173.0961 -2.18
173.132 C13H17+ 1 173.1325 -2.5
174.1034 C12H14O+ 1 174.1039 -2.86
175.1111 C12H15O+ 1 175.1117 -3.79
181.1011 C14H13+ 1 181.1012 -0.41
183.1164 C14H15+ 1 183.1168 -2.32
186.1035 C13H14O+ 1 186.1039 -2.16
188.1191 C13H16O+ 1 188.1196 -2.29
191.1428 C13H19O+ 1 191.143 -1.07
199.1112 C14H15O+ 1 199.1117 -2.64
201.1269 C14H17O+ 1 201.1274 -2.39
204.114 C13H16O2+ 1 204.1145 -2.48
219.1373 C14H19O2+ 1 219.138 -2.77
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
67.054 3735.9 18
69.0332 2445.8 11
91.054 7013.9 34
95.0489 2759.1 13
105.0696 18349.9 89
107.0851 3262 15
117.0696 11276.1 55
119.0852 31485.9 154
121.1008 1666.5 8
129.0695 13187.1 64
130.0773 14314.1 70
131.0852 52488.1 256
133.1008 30292.3 148
141.0692 4508.8 22
142.0774 14927.3 73
143.0852 51782.2 253
144.093 28433.7 139
145.1008 155453.5 760
147.1165 2785.9 13
149.0956 3048.8 14
153.0696 17026.7 83
155.0852 28077 137
156.0931 14203.6 69
157.1008 19285.8 94
158.0722 3891.2 19
158.1087 52987.4 259
159.08 18935.9 92
159.1165 23624.3 115
163.1114 12992.6 63
167.0848 4381.1 21
168.093 89207.6 436
170.1087 2933.3 14
171.0801 19430.6 95
171.1165 14753.7 72
172.088 26997.7 132
173.0957 55656.7 272
173.132 80313.1 393
174.1034 26509.1 129
175.1111 3168.6 15
181.1011 4296.6 21
183.1164 67442 330
186.1035 102298.5 500
188.1191 8579.5 41
191.1428 1980.6 9
199.1112 8785.1 43
201.1269 204077 999
204.114 7391.5 36
219.1373 57310.3 280
//
