ACCESSION: MSBNK-NaToxAq-NA001993
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 125%; 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 125 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.056 min
AC$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: splash10-054o-9700000000-224557d94572c7cd3a0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.98
67.0543 C5H7+ 1 67.0542 0.69
70.0652 C4H8N+ 1 70.0651 0.41
77.0387 C6H5+ 1 77.0386 1.33
79.0543 C6H7+ 1 79.0542 1.17
80.0495 C5H6N+ 1 80.0495 0.08
81.0699 C6H9+ 1 81.0699 0.84
82.0652 C5H8N+ 1 82.0651 0.63
91.0543 C7H7+ 1 91.0542 0.77
93.07 C7H9+ 1 93.0699 1.1
94.0652 C6H8N+ 1 94.0651 1.28
95.0493 C6H7O+ 1 95.0491 1.56
95.0855 C7H11+ 1 95.0855 0.02
96.0809 C6H10N+ 1 96.0808 0.93
103.0542 C8H7+ 1 103.0542 -0.17
104.0624 C8H8+ 1 104.0621 3.36
105.0699 C8H9+ 1 105.0699 0.51
107.0856 C8H11+ 1 107.0855 0.89
108.081 C7H10N+ 1 108.0808 2.12
109.089 C7H11N+ 1 109.0886 3.71
110.0966 C7H12N+ 1 110.0964 1.81
115.0544 C9H7+ 1 115.0542 1.18
117.07 C9H9+ 1 117.0699 0.82
119.0857 C9H11+ 1 119.0855 1.05
122.0965 C8H12N+ 1 122.0964 0.59
124.1123 C8H14N+ 1 124.1121 1.91
129.0703 C10H9+ 1 129.0699 2.96
130.0776 C10H10+ 1 130.0777 -0.47
131.0858 C10H11+ 1 131.0855 1.73
133.1014 C10H13+ 1 133.1012 1.92
143.0856 C11H11+ 1 143.0855 0.39
144.0933 C11H12+ 1 144.0934 -0.04
145.1008 C11H13+ 1 145.1012 -2.36
148.1125 C10H14N+ 1 148.1121 2.95
150.1281 C10H16N+ 1 150.1277 2.61
162.1278 C11H16N+ 1 162.1277 0.73
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0386 1613.3 32
67.0543 10866.9 217
70.0652 3469.5 69
77.0387 14598.2 292
79.0543 24678.8 494
80.0495 1970.8 39
81.0699 12647.3 253
82.0652 1847.6 37
91.0543 49843.5 999
93.07 14655.9 293
94.0652 6339 127
95.0493 2433.8 48
95.0855 4612.9 92
96.0809 1720.3 34
103.0542 3059 61
104.0624 2044.8 40
105.0699 45807.2 918
107.0856 3860.4 77
108.081 3694.2 74
109.089 1355.6 27
110.0966 2584.9 51
115.0544 2239.3 44
117.07 8939 179
119.0857 15316.7 306
122.0965 1605.7 32
124.1123 1584.8 31
129.0703 4866.3 97
130.0776 1711.2 34
131.0858 5717.4 114
133.1014 2923.2 58
143.0856 1965.4 39
144.0933 1285.7 25
145.1008 1346.3 26
148.1125 2704.6 54
150.1281 2395.2 48
162.1278 1155.3 23
//
