ACCESSION: MSBNK-NaToxAq-NA002745
RECORD_TITLE: Heliotrine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2020.02.21
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 2274
CH$NAME: Heliotrine N-oxide
CH$NAME: [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H27NO6
CH$EXACT_MASS: 329.1838
CH$SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC
CH$IUPAC: InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1
CH$LINK: PUBCHEM
CID:5355258
CH$LINK: INCHIKEY
QSTHEUSPIBEICI-MCAMCBDESA-N
CH$LINK: CHEMSPIDER
4511279
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 2.723 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 330.1911
MS$FOCUSED_ION: PRECURSOR_M/Z 330.1911
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$SPLASH: splash10-0089-0609000000-32bcdedeca53b9db86ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.049 C5H7O+ 1 83.0491 -1.27
93.0572 C6H7N+ 1 93.0573 -1.59
94.0651 C6H8N+ 1 94.0651 -0.03
98.0602 C5H8NO+ 1 98.06 1.4
108.0806 C7H10N+ 1 108.0808 -2.08
110.0597 C6H8NO+ 1 110.06 -2.65
112.0756 C6H10NO+ 1 112.0757 -0.96
136.0757 C8H10NO+ 1 136.0757 0.2
137.0835 C8H11NO+ 1 137.0835 -0.47
138.0914 C8H12NO+ 1 138.0913 0.19
154.0863 C8H12NO2+ 1 154.0863 0.28
155.0942 C8H13NO2+ 1 155.0941 0.47
172.0969 C8H14NO3+ 1 172.0968 0.72
298.1653 C15H24NO5+ 1 298.1649 1.35
330.1914 C16H28NO6+ 1 330.1911 0.74
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
83.049 943.7 2
93.0572 2387.1 5
94.0651 2294.4 4
98.0602 1223.3 2
108.0806 1587.4 3
110.0597 1591 3
112.0756 4032.4 8
136.0757 11151.8 23
137.0835 3495 7
138.0914 29652.8 63
154.0863 18604.6 40
155.0942 9836.6 21
172.0969 238137.3 512
298.1653 1870.2 4
330.1914 464422.5 999
//
