ACCESSION: MSBNK-NaToxAq-NA003490
RECORD_TITLE: Heliotrine N-oxide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 2.735 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$SPLASH: splash10-03kc-6900000000-341a3f18d1a360f85dbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -0.98
65.0385 C5H5+ 1 65.0386 -0.73
67.0416 C4H5N+ 1 67.0417 -1.11
67.0541 C5H7+ 1 67.0542 -1.49
68.0494 C4H6N+ 1 68.0495 -0.75
79.0542 C6H7+ 1 79.0542 0.23
80.0495 C5H6N+ 1 80.0495 0.13
81.0335 C5H5O+ 1 81.0335 -0.23
81.0573 C5H7N+ 1 81.0573 -0.21
81.0699 C6H9+ 1 81.0699 0.32
82.0412 C5H6O+ 1 82.0413 -1.03
82.0651 C5H8N+ 1 82.0651 0.29
83.0492 C5H7O+ 1 83.0491 0.3
92.0495 C6H6N+ 1 92.0495 0.47
93.0573 C6H7N+ 1 93.0573 0.04
94.0651 C6H8N+ 1 94.0651 -0.22
95.0728 C6H9N+ 1 95.073 -1.5
96.0444 C5H6NO+ 1 96.0444 -0.2
96.0808 C6H10N+ 1 96.0808 0.66
98.0601 C5H8NO+ 1 98.06 0.99
102.0549 C4H8NO2+ 1 102.055 -0.05
106.0651 C7H8N+ 1 106.0651 -0.13
108.0808 C7H10N+ 1 108.0808 0.1
109.0653 C7H9O+ 1 109.0648 4.92
110.0601 C6H8NO+ 1 110.06 0.33
111.0678 C6H9NO+ 1 111.0679 -0.21
112.0757 C6H10NO+ 1 112.0757 0.07
124.0757 C7H10NO+ 1 124.0757 -0.15
128.0707 C6H10NO2+ 1 128.0706 0.36
136.0757 C8H10NO+ 1 136.0757 0.06
137.0837 C8H11NO+ 1 137.0835 1.51
138.0913 C8H12NO+ 1 138.0913 -0.38
154.0863 C8H12NO2+ 1 154.0863 0.08
155.0941 C8H13NO2+ 1 155.0941 0.37
172.0969 C8H14NO3+ 1 172.0968 0.21
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
59.0491 1871.4 14
65.0385 1209.6 9
67.0416 2960.8 23
67.0541 4700.6 37
68.0494 8877.2 70
79.0542 2647.9 21
80.0495 48638.3 388
81.0335 1157.6 9
81.0573 5662.5 45
81.0699 4261 34
82.0412 3297.8 26
82.0651 8705.5 69
83.0492 9448.8 75
92.0495 1402.9 11
93.0573 41947.9 335
94.0651 80350.2 642
95.0728 1405.9 11
96.0444 4306.3 34
96.0808 2858.3 22
98.0601 5182.8 41
102.0549 16089.8 128
106.0651 13741.3 109
108.0808 13095 104
109.0653 1521.6 12
110.0601 9649.4 77
111.0678 125015.6 999
112.0757 4882.3 39
124.0757 20396.8 162
128.0707 5808.4 46
136.0757 18160.4 145
137.0837 6079.3 48
138.0913 12452.6 99
154.0863 5375.3 42
155.0941 7786.3 62
172.0969 86309.4 689
//
