ACCESSION: MSBNK-NaToxAq-NA003487
RECORD_TITLE: Intermedine 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 2272
CH$NAME: Intermedine N-oxide
CH$NAME: [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H25NO6
CH$EXACT_MASS: 315.1682
CH$SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
CH$IUPAC: InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1
CH$LINK: PUBCHEM
CID:340066
CH$LINK: INCHIKEY
DNAWGBOKUFFVMB-JXSDSIQZSA-N
CH$LINK: CHEMSPIDER
301477
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 1.194 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0016
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1755
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$SPLASH: splash10-0006-9500000000-aff8d87cc5e7fc48ce61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0464 C5H6+ 1 66.0464 -0.48
67.0415 C4H5N+ 1 67.0417 -1.68
67.0542 C5H7+ 1 67.0542 -0.81
68.0494 C4H6N+ 1 68.0495 -0.53
80.0495 C5H6N+ 1 80.0495 0.22
81.0336 C5H5O+ 1 81.0335 1.46
81.0573 C5H7N+ 1 81.0573 0.07
81.0698 C6H9+ 1 81.0699 -0.53
82.0413 C5H6O+ 1 82.0413 -0.38
82.0651 C5H8N+ 1 82.0651 0.2
83.0492 C5H7O+ 1 83.0491 0.21
92.0496 C6H6N+ 1 92.0495 1.54
93.0573 C6H7N+ 1 93.0573 0.2
94.0651 C6H8N+ 1 94.0651 -0.22
95.0729 C6H9N+ 1 95.073 -0.7
96.0442 C5H6NO+ 1 96.0444 -2.43
96.0809 C6H10N+ 1 96.0808 0.9
98.0599 C5H8NO+ 1 98.06 -1.27
102.055 C4H8NO2+ 1 102.055 0.4
106.0651 C7H8N+ 1 106.0651 -0.63
108.0808 C7H10N+ 1 108.0808 0.59
110.06 C6H8NO+ 1 110.06 -0.15
111.0678 C6H9NO+ 1 111.0679 -0.14
112.076 C6H10NO+ 1 112.0757 2.66
118.0652 C8H8N+ 1 118.0651 0.81
124.0758 C7H10NO+ 1 124.0757 0.65
128.0705 C6H10NO2+ 1 128.0706 -0.48
136.0757 C8H10NO+ 1 136.0757 0.4
137.0833 C8H11NO+ 1 137.0835 -1.5
138.0913 C8H12NO+ 1 138.0913 -0.16
154.0862 C8H12NO2+ 1 154.0863 -0.41
155.094 C8H13NO2+ 1 155.0941 -0.42
172.0969 C8H14NO3+ 1 172.0968 0.21
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
66.0464 1691.3 18
67.0415 2246 24
67.0542 4322.3 47
68.0494 5455.1 60
80.0495 40418.3 444
81.0336 1287.4 14
81.0573 3652.9 40
81.0698 2992.1 32
82.0413 2775.6 30
82.0651 5222.2 57
83.0492 7406.9 81
92.0496 3110.7 34
93.0573 46853.7 515
94.0651 90819.8 999
95.0729 1278.5 14
96.0442 2980 32
96.0809 2441.3 26
98.0599 3163.6 34
102.055 4856.2 53
106.0651 7859.3 86
108.0808 6318.7 69
110.06 6773.9 74
111.0678 60201.6 662
112.076 2229.6 24
118.0652 1232.6 13
124.0758 2451.9 26
128.0705 2966.9 32
136.0757 10567.6 116
137.0833 1989.2 21
138.0913 11846.7 130
154.0862 2462.5 27
155.094 2905.8 31
172.0969 15551.6 171
//
