ACCESSION: MSBNK-NaToxAq-NA003127
RECORD_TITLE: Heliotrine N-oxide; LC-ESI-ITFT; MS2; CE: 75%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 2.733 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 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$SPLASH: splash10-00di-2900000000-03c499928bd6203cfa66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -1.24
67.0541 C5H7+ 1 67.0542 -1.42
68.0494 C4H6N+ 1 68.0495 -0.57
79.0542 C6H7+ 1 79.0542 -0.75
80.0495 C5H6N+ 1 80.0495 -0.16
81.0572 C5H7N+ 1 81.0573 -0.95
81.0699 C6H9+ 1 81.0699 0.05
82.0413 C5H6O+ 1 82.0413 -0.26
82.0652 C5H8N+ 1 82.0651 0.79
83.0491 C5H7O+ 1 83.0491 -0.3
93.0573 C6H7N+ 1 93.0573 0.03
94.0651 C6H8N+ 1 94.0651 -0.32
96.0444 C5H6NO+ 1 96.0444 -0.4
96.0806 C6H10N+ 1 96.0808 -1.6
98.06 C5H8NO+ 1 98.06 0.01
102.0549 C4H8NO2+ 1 102.055 -0.11
106.0651 C7H8N+ 1 106.0651 0.02
108.0808 C7H10N+ 1 108.0808 0.1
110.0601 C6H8NO+ 1 110.06 0.54
111.0678 C6H9NO+ 1 111.0679 -0.21
112.0756 C6H10NO+ 1 112.0757 -0.4
124.0757 C7H10NO+ 1 124.0757 0.05
126.0908 C7H12NO+ 1 126.0913 -4.12
128.0707 C6H10NO2+ 1 128.0706 0.72
136.0757 C8H10NO+ 1 136.0757 -0.07
137.0834 C8H11NO+ 1 137.0835 -0.51
138.0914 C8H12NO+ 1 138.0913 0.15
142.0864 C7H12NO2+ 1 142.0863 0.71
154.0863 C8H12NO2+ 1 154.0863 0.06
155.094 C8H13NO2+ 1 155.0941 -0.24
172.0968 C8H14NO3+ 1 172.0968 0.05
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
59.0491 1968.1 8
67.0541 2529.6 11
68.0494 5111.8 22
79.0542 1791.8 7
80.0495 17948.3 78
81.0572 1819.8 7
81.0699 4198.6 18
82.0413 5230.7 22
82.0652 7088.9 30
83.0491 9018 39
93.0573 32810.5 142
94.0651 57529.4 250
96.0444 2806.4 12
96.0806 2050 8
98.06 6525.2 28
102.0549 12370.1 53
106.0651 9806.3 42
108.0808 10401.2 45
110.0601 5898.8 25
111.0678 94138.6 409
112.0756 6615 28
124.0757 16298.1 70
126.0908 1820.7 7
128.0707 3825.9 16
136.0757 21507.5 93
137.0834 10449.1 45
138.0914 29638.9 128
142.0864 1729.1 7
154.0863 11144.2 48
155.094 14975.8 65
172.0968 229675.6 999
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