ACCESSION: MSBNK-NaToxAq-NA003125
RECORD_TITLE: Heliotrine N-oxide; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-00di-1900000000-b733b2eb70560788aff2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.049 C3H7O+ 1 59.0491 -2.99
67.0541 C5H7+ 1 67.0542 -1.54
68.0494 C4H6N+ 1 68.0495 -0.45
71.0856 C5H11+ 1 71.0855 0.93
80.0495 C5H6N+ 1 80.0495 0.69
81.0572 C5H7N+ 1 81.0573 -0.86
81.0701 C6H9+ 1 81.0699 2.97
82.0414 C5H6O+ 1 82.0413 0.49
82.0652 C5H8N+ 1 82.0651 0.42
83.0492 C5H7O+ 1 83.0491 0.35
93.0574 C6H7N+ 1 93.0573 0.93
94.0651 C6H8N+ 1 94.0651 0.25
95.0731 C6H9N+ 1 95.073 1.44
96.0445 C5H6NO+ 1 96.0444 1.51
96.0812 C6H10N+ 1 96.0808 4.67
98.0601 C5H8NO+ 1 98.06 0.16
102.055 C4H8NO2+ 1 102.055 0.27
106.0651 C7H8N+ 1 106.0651 -0.41
108.0809 C7H10N+ 1 108.0808 0.74
109.0647 C7H9O+ 1 109.0648 -0.68
110.06 C6H8NO+ 1 110.06 -0.08
111.0679 C6H9NO+ 1 111.0679 0.54
112.0758 C6H10NO+ 1 112.0757 0.69
124.0757 C7H10NO+ 1 124.0757 0.48
126.0912 C7H12NO+ 1 126.0913 -1.16
128.0707 C6H10NO2+ 1 128.0706 0.84
136.0758 C8H10NO+ 1 136.0757 0.72
137.0836 C8H11NO+ 1 137.0835 0.38
138.0914 C8H12NO+ 1 138.0913 0.48
140.0701 C7H10NO2+ 1 140.0706 -3.73
142.0862 C7H12NO2+ 1 142.0863 -0.47
154.0863 C8H12NO2+ 1 154.0863 0.26
155.0942 C8H13NO2+ 1 155.0941 0.64
172.0969 C8H14NO3+ 1 172.0968 0.67
330.1913 C16H28NO6+ 1 330.1911 0.59
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
59.049 1806 4
67.0541 2411.8 5
68.0494 3975.1 9
71.0856 1191.3 2
80.0495 9305.5 22
81.0572 2099.6 5
81.0701 2498.7 6
82.0414 4122 10
82.0652 5819.2 14
83.0492 9028.7 21
93.0574 27069.6 65
94.0651 39976.1 97
95.0731 1935.1 4
96.0445 1837 4
96.0812 1929.9 4
98.0601 7516.1 18
102.055 7772.4 18
106.0651 5519.7 13
108.0809 11749.9 28
109.0647 2804.3 6
110.06 5657.2 13
111.0679 60501.8 146
112.0758 8797.3 21
124.0757 13820.5 33
126.0912 1893.6 4
128.0707 2419.2 5
136.0758 26818.2 65
137.0836 13454.3 32
138.0914 50375.7 122
140.0701 1319.3 3
142.0862 1537.7 3
154.0863 16687.4 40
155.0942 22263 54
172.0969 411498.3 999
330.1913 7223.5 17
//
