ACCESSION: MSBNK-NaToxAq-NA001365
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 55%; 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 55 % (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 217.0494
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: splash10-0002-0589000000-c78bfe98e4e01a45d544
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0702 C8H9+ 1 105.0699 3.16
119.0857 C9H11+ 1 119.0855 1.54
121.1012 C9H13+ 1 121.1012 0.4
124.1122 C8H14N+ 1 124.1121 0.86
126.1278 C8H16N+ 1 126.1277 0.89
128.0623 C10H8+ 1 128.0621 1.6
129.07 C10H9+ 1 129.0699 1.23
131.0857 C10H11+ 1 131.0855 1.08
133.1013 C10H13+ 1 133.1012 0.72
135.1169 C10H15+ 1 135.1168 0.84
143.0856 C11H11+ 1 143.0855 0.69
144.0933 C11H12+ 1 144.0934 -0.67
145.1013 C11H13+ 1 145.1012 1.15
147.117 C11H15+ 1 147.1168 1
149.1328 C11H17+ 1 149.1325 2.05
151.1119 C10H15O+ 1 151.1117 1.38
157.1014 C12H13+ 1 157.1012 1.53
159.117 C12H15+ 1 159.1168 1.36
161.1327 C12H17+ 1 161.1325 1.48
163.1119 C11H15O+ 1 163.1117 0.96
163.1481 C12H19+ 1 163.1481 -0.21
164.1432 C11H18N+ 1 164.1434 -1.13
171.1169 C13H15+ 1 171.1168 0.71
173.1327 C13H17+ 1 173.1325 1.41
175.1484 C13H19+ 1 175.1481 1.58
177.1279 C12H17O+ 1 177.1274 2.98
185.1327 C14H17+ 1 185.1325 1.43
187.1484 C14H19+ 1 187.1481 1.39
189.164 C14H21+ 1 189.1638 1.12
191.1429 C13H19O+ 1 191.143 -0.95
199.1482 C15H19+ 1 199.1481 0.58
201.164 C15H21+ 1 201.1638 1.32
213.164 C16H21+ 1 213.1638 0.94
215.1797 C16H23+ 1 215.1794 1.27
226.1722 C17H22+ 1 226.1716 2.43
227.1797 C17H23+ 1 227.1794 1.01
255.2109 C19H27+ 1 255.2107 0.86
273.2214 C19H29O+ 1 273.2213 0.39
398.3419 C27H44NO+ 1 398.3417 0.43
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
105.0702 2377.2 2
119.0857 6065.9 5
121.1012 3524.9 3
124.1122 6635.3 5
126.1278 51627.7 45
128.0623 2364.6 2
129.07 3068.2 2
131.0857 16538.7 14
133.1013 16228.6 14
135.1169 11722.9 10
143.0856 3482.9 3
144.0933 2383.9 2
145.1013 44570.6 39
147.117 57417.9 50
149.1328 7817 6
151.1119 7353 6
157.1014 5945 5
159.117 51759.7 45
161.1327 160466.7 142
163.1119 20753.7 18
163.1481 1901.9 1
164.1432 1787.2 1
171.1169 10041.1 8
173.1327 61397.7 54
175.1484 8536.3 7
177.1279 2383.9 2
185.1327 26408.2 23
187.1484 15347 13
189.164 3471.5 3
191.1429 2554.8 2
199.1482 36500.2 32
201.164 3622.8 3
213.164 26232.5 23
215.1797 15017.4 13
226.1722 1529.7 1
227.1797 19922.6 17
255.2109 553699.6 491
273.2214 409832 363
398.3419 1124908.4 999
//
