ACCESSION: MSBNK-NaToxAq-NA001745
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (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: splash10-052b-0589000000-107973b9b8d72e9cace0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0698 C8H9+ 1 105.0699 -0.5
119.0856 C9H11+ 1 119.0855 0.49
121.1008 C9H13+ 1 121.1012 -2.9
124.1121 C8H14N+ 1 124.1121 0.52
126.1278 C8H16N+ 1 126.1277 0.32
128.062 C10H8+ 1 128.0621 -0.5
129.0703 C10H9+ 1 129.0699 3.28
131.0856 C10H11+ 1 131.0855 0.56
133.1012 C10H13+ 1 133.1012 0.44
135.1169 C10H15+ 1 135.1168 0.56
143.0858 C11H11+ 1 143.0855 1.65
144.0929 C11H12+ 1 144.0934 -3.01
145.1012 C11H13+ 1 145.1012 0.39
147.1169 C11H15+ 1 147.1168 0.53
149.1325 C11H17+ 1 149.1325 0.13
151.1118 C10H15O+ 1 151.1117 0.18
157.1012 C12H13+ 1 157.1012 0.28
159.1169 C12H15+ 1 159.1168 0.66
161.1326 C12H17+ 1 161.1325 0.64
163.1118 C11H15O+ 1 163.1117 0.48
171.1169 C13H15+ 1 171.1168 0.25
173.1326 C13H17+ 1 173.1325 0.6
175.1482 C13H19+ 1 175.1481 0.49
177.1273 C12H17O+ 1 177.1274 -0.5
185.1326 C14H17+ 1 185.1325 0.74
187.1481 C14H19+ 1 187.1481 -0.19
189.1636 C14H21+ 1 189.1638 -0.92
199.1482 C15H19+ 1 199.1481 0.12
213.1637 C16H21+ 1 213.1638 -0.5
215.1794 C16H23+ 1 215.1794 -0.3
227.1796 C17H23+ 1 227.1794 0.66
255.2108 C19H27+ 1 255.2107 0.18
273.2212 C19H29O+ 1 273.2213 -0.16
398.3418 C27H44NO+ 1 398.3417 0.23
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
105.0698 1807.6 2
119.0856 5580.9 6
121.1008 2985.2 3
124.1121 4730.1 5
126.1278 38919.6 46
128.062 2823.9 3
129.0703 2423.1 2
131.0856 11198.5 13
133.1012 13188.3 15
135.1169 9800.1 11
143.0858 2922.7 3
144.0929 1509.1 1
145.1012 36074.2 42
147.1169 45611.8 54
149.1325 6460.8 7
151.1118 3206.4 3
157.1012 4195.2 4
159.1169 46428 55
161.1326 144089.7 171
163.1118 15611.8 18
171.1169 7535.1 8
173.1326 49765.5 59
175.1482 6814 8
177.1273 1653.9 1
185.1326 19774.5 23
187.1481 11732.4 13
189.1636 3088 3
199.1482 31170.5 37
213.1637 22689.6 27
215.1794 10307.2 12
227.1796 14093.3 16
255.2108 431175.8 513
273.2212 304773.4 362
398.3418 838929.6 999
//
