ACCESSION: MSBNK-NaToxAq-NA003493
RECORD_TITLE: Heliotrine N-oxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 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$SPLASH: splash10-01po-9600000000-05416a781a2720ba942b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -0.01
60.0443 C2H6NO+ 1 60.0444 -1.71
67.0417 C4H5N+ 1 67.0417 0.37
67.0542 C5H7+ 1 67.0542 -0.01
68.0495 C4H6N+ 1 68.0495 0.14
79.0542 C6H7+ 1 79.0542 -0.44
80.0495 C5H6N+ 1 80.0495 0.7
81.0574 C5H7N+ 1 81.0573 0.64
81.0698 C6H9+ 1 81.0699 -0.62
82.0413 C5H6O+ 1 82.0413 -0.19
82.0652 C5H8N+ 1 82.0651 1.32
83.0491 C5H7O+ 1 83.0491 -0.07
91.0541 C7H7+ 1 91.0542 -1.55
92.0495 C6H6N+ 1 92.0495 0.13
93.0573 C6H7N+ 1 93.0573 0.53
94.0652 C6H8N+ 1 94.0651 0.43
96.0446 C5H6NO+ 1 96.0444 2.42
96.0807 C6H10N+ 1 96.0808 -1.24
98.0601 C5H8NO+ 1 98.06 0.6
102.055 C4H8NO2+ 1 102.055 0.85
106.0652 C7H8N+ 1 106.0651 0.44
108.0808 C7H10N+ 1 108.0808 0.24
110.06 C6H8NO+ 1 110.06 -0.15
111.0679 C6H9NO+ 1 111.0679 0.41
112.0757 C6H10NO+ 1 112.0757 0.07
124.0757 C7H10NO+ 1 124.0757 0.28
128.0707 C6H10NO2+ 1 128.0706 0.83
136.0756 C8H10NO+ 1 136.0757 -0.61
138.0914 C8H12NO+ 1 138.0913 0.61
154.0867 C8H12NO2+ 1 154.0863 3.15
155.0943 C8H13NO2+ 1 155.0941 1.65
172.097 C8H14NO3+ 1 172.0968 0.92
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
59.0491 1193.1 16
60.0443 1350.1 18
67.0417 2520.4 35
67.0542 5297.6 74
68.0495 8132.6 114
79.0542 2573.2 36
80.0495 68652.2 962
81.0574 5330.6 74
81.0698 1305.2 18
82.0413 1450.6 20
82.0652 6875.6 96
83.0491 5246 73
91.0541 1783.2 24
92.0495 4232.2 59
93.0573 33592.7 470
94.0652 57659.4 808
96.0446 2336.7 32
96.0807 1225.5 17
98.0601 2739.2 38
102.055 8265.3 115
106.0652 13696.5 192
108.0808 8087.1 113
110.06 9761.3 136
111.0679 71257.6 999
112.0757 2227.2 31
124.0757 9421.2 132
128.0707 2115.7 29
136.0756 9142.9 128
138.0914 4464 62
154.0867 1824.1 25
155.0943 1882.6 26
172.097 16557.6 232
//
