ACCESSION: MSBNK-NaToxAq-NA001748
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 20
CH$NAME: Tomatidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H45NO2
CH$EXACT_MASS: 415.3450
CH$SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1
CH$IUPAC: InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
CH$LINK: INCHIKEY
XYNPYHXGMWJBLV-VXPJTDKGSA-N
CH$LINK: PUBCHEM
CID:65576
CH$LINK: COMPTOX
DTXSID0037102
AC$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 120 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.053 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0493
MS$FOCUSED_ION: PRECURSOR_M/Z 416.3523
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-05ox-9700000000-95bbea6f20549a55a670
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.19
67.0543 C5H7+ 1 67.0542 0.77
69.0701 C5H9+ 1 69.0699 2.84
70.0652 C4H8N+ 1 70.0651 1.2
77.0387 C6H5+ 1 77.0386 1.56
79.0543 C6H7+ 1 79.0542 1.44
80.0496 C5H6N+ 1 80.0495 2.17
81.07 C6H9+ 1 81.0699 0.93
82.0652 C5H8N+ 1 82.0651 1.08
91.0543 C7H7+ 1 91.0542 0.89
93.0699 C7H9+ 1 93.0699 0.77
94.0652 C6H8N+ 1 94.0651 1.26
95.0492 C6H7O+ 1 95.0491 1
95.0728 C6H9N+ 1 95.073 -1.95
95.0856 C7H11+ 1 95.0855 0.99
96.0811 C6H10N+ 1 96.0808 3.33
103.0542 C8H7+ 1 103.0542 -0.09
105.07 C8H9+ 1 105.0699 0.81
107.0856 C8H11+ 1 107.0855 0.98
108.0808 C7H10N+ 1 108.0808 0.52
110.0966 C7H12N+ 1 110.0964 1.16
117.07 C9H9+ 1 117.0699 1.46
119.0857 C9H11+ 1 119.0855 1.07
122.0965 C8H12N+ 1 122.0964 0.34
124.1124 C8H14N+ 1 124.1121 2.98
128.0625 C10H8+ 1 128.0621 3.55
129.07 C10H9+ 1 129.0699 1.15
130.078 C10H10+ 1 130.0777 2.44
131.0855 C10H11+ 1 131.0855 0.09
133.1013 C10H13+ 1 133.1012 1.02
143.0858 C11H11+ 1 143.0855 1.65
145.1009 C11H13+ 1 145.1012 -2.03
147.1169 C11H15+ 1 147.1168 0.63
148.1118 C10H14N+ 1 148.1121 -1.92
150.1278 C10H16N+ 1 150.1277 0.76
161.1326 C12H17+ 1 161.1325 0.55
162.128 C11H16N+ 1 162.1277 1.5
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0387 1073.4 20
67.0543 10564.3 201
69.0701 1817 34
70.0652 3239.6 61
77.0387 11235.9 214
79.0543 24445.1 467
80.0496 2294.1 43
81.07 14767.4 282
82.0652 3252.1 62
91.0543 46652.5 891
93.0699 16818.5 321
94.0652 3663.2 69
95.0492 2259.4 43
95.0728 1175.8 22
95.0856 6777.8 129
96.0811 1983.4 37
103.0542 2380.8 45
105.07 52283.3 999
107.0856 5829.4 111
108.0808 2789.2 53
110.0966 1987.2 37
117.07 8984.4 171
119.0857 20518.3 392
122.0965 1559.6 29
124.1124 2700.7 51
128.0625 1657.9 31
129.07 3949.4 75
130.078 1882.7 35
131.0855 4960.8 94
133.1013 3715.1 70
143.0858 1720.8 32
145.1009 1736.6 33
147.1169 1371.5 26
148.1118 2361.6 45
150.1278 3739.7 71
161.1326 2301.5 43
162.128 1330.3 25
//
