ACCESSION: MSBNK-NaToxAq-NA003658
RECORD_TITLE: Heliotrine; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2319
CH$NAME: Heliotrine
CH$NAME: [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H27NO5
CH$EXACT_MASS: 313.1889
CH$SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
CH$IUPAC: InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1
CH$LINK: CAS
303-33-3
CH$LINK: CHEBI
5643
CH$LINK: KEGG
C10324
CH$LINK: PUBCHEM
CID:906426
CH$LINK: INCHIKEY
LMFKRLGHEKVMNT-UJDVCPFMSA-N
CH$LINK: CHEMSPIDER
792587
CH$LINK: COMPTOX
DTXSID3075381
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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 1.773 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1962
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 2.14.1
PK$SPLASH: splash10-05al-9500000000-a0af03e7eb889b79c4fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.79
67.0416 C4H5N+ 1 67.0417 -0.54
67.0542 C5H7+ 1 67.0542 -0.58
68.0494 C4H6N+ 1 68.0495 -1.09
77.0386 C6H5+ 1 77.0386 0.91
78.0337 C5H4N+ 1 78.0338 -2.13
79.0542 C6H7+ 1 79.0542 -0.15
80.0495 C5H6N+ 1 80.0495 0.32
81.0574 C5H7N+ 1 81.0573 0.92
81.0699 C6H9+ 1 81.0699 -0.06
82.0651 C5H8N+ 1 82.0651 0.2
85.052 C4H7NO+ 1 85.0522 -2.19
86.06 C4H8NO+ 1 86.06 -0.31
91.0542 C7H7+ 1 91.0542 -0.37
92.0495 C6H6N+ 1 92.0495 0.55
93.0574 C6H7N+ 1 93.0573 0.61
93.0699 C7H9+ 1 93.0699 0.5
94.0651 C6H8N+ 1 94.0651 0.03
95.0729 C6H9N+ 1 95.073 -0.14
96.0444 C5H6NO+ 1 96.0444 0.51
96.0807 C6H10N+ 1 96.0808 -0.29
103.0543 C8H7+ 1 103.0542 0.78
105.057 C7H7N+ 1 105.0573 -2.83
108.0808 C7H10N+ 1 108.0808 0.17
109.0648 C7H9O+ 1 109.0648 0.44
110.0601 C6H8NO+ 1 110.06 0.96
110.0964 C7H12N+ 1 110.0964 -0.58
112.0757 C6H10NO+ 1 112.0757 -0.07
118.0652 C8H8N+ 1 118.0651 0.42
119.0732 C8H9N+ 1 119.073 2.03
120.0808 C8H10N+ 1 120.0808 0.05
126.0918 C7H12NO+ 1 126.0913 3.91
138.0913 C8H12NO+ 1 138.0913 -0.05
156.102 C8H14NO2+ 1 156.1019 0.36
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0385 2732.3 40
67.0416 7997.5 118
67.0542 9867.6 146
68.0494 4664.6 69
77.0386 3154.4 46
78.0337 1699.1 25
79.0542 3512.2 52
80.0495 37921.3 561
81.0574 6324.3 93
81.0699 4923.2 72
82.0651 36972.4 547
85.052 1720.4 25
86.06 5445.7 80
91.0542 8751.5 129
92.0495 5564.1 82
93.0574 6056.1 89
93.0699 4054.7 60
94.0651 67410 999
95.0729 11295.5 167
96.0444 1389.9 20
96.0807 10932.8 162
103.0543 3763.6 55
105.057 1999.9 29
108.0808 44112.8 653
109.0648 1245.3 18
110.0601 3623.5 53
110.0964 1640.3 24
112.0757 9596.6 142
118.0652 5431.6 80
119.0732 1222.1 18
120.0808 47778.7 708
126.0918 1243.5 18
138.0913 15462.7 229
156.102 12651.5 187
//
