ACCESSION: MSBNK-NaToxAq-NA003439
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 85%; 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 2259
CH$NAME: Lasiocarpine
CH$NAME: [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H33NO7
CH$EXACT_MASS: 411.2257
CH$SMILES: C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O
CH$IUPAC: InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-/m0/s1
CH$LINK: CAS
303-34-4
CH$LINK: PUBCHEM
CID:5281735
CH$LINK: INCHIKEY
QHOZSLCIKHUPSU-LPLKQDONSA-N
CH$LINK: CHEMSPIDER
4445050
AC$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 85% (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$CHROMATOGRAPHY: RETENTION_TIME 7.418 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 412.2329
MS$FOCUSED_ION: PRECURSOR_M/Z 412.233
MS$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-3900000000-28619e33cdaf361da9f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.89
59.0491 C3H7O+ 1 59.0491 -1.5
65.0386 C5H5+ 1 65.0386 -0.14
67.0416 C4H5N+ 1 67.0417 -0.08
67.0542 C5H7+ 1 67.0542 -0.35
68.0494 C4H6N+ 1 68.0495 -0.64
69.0698 C5H9+ 1 69.0699 -1.56
77.0386 C6H5+ 1 77.0386 0.31
78.0339 C5H4N+ 1 78.0338 0.41
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.03
81.0572 C5H7N+ 1 81.0573 -1.06
81.0699 C6H9+ 1 81.0699 0.04
82.0651 C5H8N+ 1 82.0651 0.2
83.0492 C5H7O+ 1 83.0491 0.21
91.0542 C7H7+ 1 91.0542 -0.04
92.0495 C6H6N+ 1 92.0495 -0.12
93.0573 C6H7N+ 1 93.0573 0.12
93.0699 C7H9+ 1 93.0699 0.09
94.0651 C6H8N+ 1 94.0651 -0.05
95.0491 C6H7O+ 1 95.0491 -0.56
95.073 C6H9N+ 1 95.073 0.34
96.0446 C5H6NO+ 1 96.0444 1.78
96.0807 C6H10N+ 1 96.0808 -0.93
97.0649 C6H9O+ 1 97.0648 1.43
103.0542 C8H7+ 1 103.0542 -0.03
104.0491 C7H6N+ 1 104.0495 -3.15
105.0573 C7H7N+ 1 105.0573 -0.21
106.0651 C7H8N+ 1 106.0651 -0.27
108.0808 C7H10N+ 1 108.0808 -0.04
110.06 C6H8NO+ 1 110.06 -0.57
110.0964 C7H12N+ 1 110.0964 0.18
117.0574 C8H7N+ 1 117.0573 1.26
118.0651 C8H8N+ 1 118.0651 0.09
119.073 C8H9N+ 1 119.073 0.55
120.0808 C8H10N+ 1 120.0808 -0.01
121.0887 C8H11N+ 1 121.0886 0.81
136.076 C8H10NO+ 1 136.0757 2.08
138.0913 C8H12NO+ 1 138.0913 -0.16
156.1019 C8H14NO2+ 1 156.1019 -0.22
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
55.0542 6923.5 9
59.0491 14578.6 20
65.0386 3262.1 4
67.0416 1912.5 2
67.0542 3824 5
68.0494 17157.1 23
69.0698 2568.6 3
77.0386 27662 38
78.0339 1537 2
79.0543 14720 20
80.0495 56590.2 78
81.0572 2294.6 3
81.0699 4188.2 5
82.0651 9608 13
83.0492 13081.8 18
91.0542 59667.4 82
92.0495 29404.9 40
93.0573 14076.9 19
93.0699 61209.6 84
94.0651 60733.5 84
95.0491 4373.4 6
95.073 4413.5 6
96.0446 1668.7 2
96.0807 6604.4 9
97.0649 3949.6 5
103.0542 68849.7 95
104.0491 1683 2
105.0573 24759.1 34
106.0651 6092.6 8
108.0808 65758.1 90
110.06 9784.6 13
110.0964 3263.3 4
117.0574 1146.5 1
118.0651 55510.2 76
119.073 31199.1 43
120.0808 721916.4 999
121.0887 17722.3 24
136.076 2424.4 3
138.0913 56603 78
156.1019 3301.7 4
//
