ACCESSION: MSBNK-NaToxAq-NA003492
RECORD_TITLE: Heliotrine N-oxide; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-01po-9700000000-bd60d49d887b65c6368f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -0.98
60.0442 C2H6NO+ 1 60.0444 -2.79
65.0387 C5H5+ 1 65.0386 2.55
67.0416 C4H5N+ 1 67.0417 -1.11
67.0542 C5H7+ 1 67.0542 -0.81
68.0495 C4H6N+ 1 68.0495 0.03
79.0543 C6H7+ 1 79.0542 1.2
80.0495 C5H6N+ 1 80.0495 0.32
81.0573 C5H7N+ 1 81.0573 0.07
81.07 C6H9+ 1 81.0699 0.98
82.0412 C5H6O+ 1 82.0413 -0.84
82.0651 C5H8N+ 1 82.0651 0.11
83.0492 C5H7O+ 1 83.0491 0.21
91.054 C7H7+ 1 91.0542 -2.38
92.0496 C6H6N+ 1 92.0495 1.05
93.0573 C6H7N+ 1 93.0573 0.12
94.0651 C6H8N+ 1 94.0651 0.11
96.0444 C5H6NO+ 1 96.0444 -0.36
96.0808 C6H10N+ 1 96.0808 -0.21
98.0601 C5H8NO+ 1 98.06 0.21
102.055 C4H8NO2+ 1 102.055 0.4
106.0651 C7H8N+ 1 106.0651 0.23
108.0808 C7H10N+ 1 108.0808 -0.04
110.06 C6H8NO+ 1 110.06 -0.15
111.0679 C6H9NO+ 1 111.0679 -0.01
112.0761 C6H10NO+ 1 112.0757 3.41
124.0757 C7H10NO+ 1 124.0757 0.4
128.0705 C6H10NO2+ 1 128.0706 -1.07
136.0757 C8H10NO+ 1 136.0757 0.06
137.0835 C8H11NO+ 1 137.0835 -0.05
138.0913 C8H12NO+ 1 138.0913 -0.16
154.0862 C8H12NO2+ 1 154.0863 -0.11
155.0944 C8H13NO2+ 1 155.0941 2.04
172.0969 C8H14NO3+ 1 172.0968 0.47
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
59.0491 2196.1 24
60.0442 1362.6 15
65.0387 1331.4 14
67.0416 2720.7 30
67.0542 5739.6 64
68.0495 8131.3 90
79.0543 1915.7 21
80.0495 68283.7 762
81.0573 4447.4 49
81.07 2477.9 27
82.0412 2306 25
82.0651 8034.6 89
83.0492 7290.1 81
91.054 1181.5 13
92.0496 3033.9 33
93.0573 34157.8 381
94.0651 67551 754
96.0444 2966.3 33
96.0808 2687.3 30
98.0601 3723.9 41
102.055 10967.8 122
106.0651 12033.5 134
108.0808 8159.3 91
110.06 7509.2 83
111.0679 89410.3 999
112.0761 1876 20
124.0757 14100 157
128.0705 3050.7 34
136.0757 11688.3 130
137.0835 3043.9 34
138.0913 6108.3 68
154.0862 2670.8 29
155.0944 3498 39
172.0969 29896.7 334
//
