ACCESSION: MSBNK-NaToxAq-NA001638
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 70%; 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 70 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.008 min
AC$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-0689000000-8f2a0035d2f43af915e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0699 C8H9+ 1 105.0699 -0.17
119.0856 C9H11+ 1 119.0855 0.59
121.1013 C9H13+ 1 121.1012 1.15
124.1122 C8H14N+ 1 124.1121 0.76
126.1278 C8H16N+ 1 126.1277 0.97
128.0623 C10H8+ 1 128.0621 1.55
129.0702 C10H9+ 1 129.0699 2.36
131.0856 C10H11+ 1 131.0855 0.81
133.1013 C10H13+ 1 133.1012 1.03
135.1169 C10H15+ 1 135.1168 0.57
143.0855 C11H11+ 1 143.0855 -0.18
145.1013 C11H13+ 1 145.1012 0.89
147.117 C11H15+ 1 147.1168 0.89
149.1327 C11H17+ 1 149.1325 1.18
151.1119 C10H15O+ 1 151.1117 0.9
157.1015 C12H13+ 1 157.1012 1.8
159.117 C12H15+ 1 159.1168 1.2
161.1327 C12H17+ 1 161.1325 1.19
163.1119 C11H15O+ 1 163.1117 0.67
171.1171 C13H15+ 1 171.1168 1.37
173.1327 C13H17+ 1 173.1325 1.18
175.1482 C13H19+ 1 175.1481 0.56
177.1277 C12H17O+ 1 177.1274 1.98
185.1327 C14H17+ 1 185.1325 1.32
187.1483 C14H19+ 1 187.1481 0.97
189.1638 C14H21+ 1 189.1638 0.38
191.1432 C13H19O+ 1 191.143 0.65
199.1482 C15H19+ 1 199.1481 0.2
201.1644 C15H21+ 1 201.1638 2.99
213.1639 C16H21+ 1 213.1638 0.58
215.1795 C16H23+ 1 215.1794 0.48
227.1796 C17H23+ 1 227.1794 0.74
253.196 C19H25+ 1 253.1951 3.74
255.2109 C19H27+ 1 255.2107 0.78
273.2214 C19H29O+ 1 273.2213 0.36
398.342 C27H44NO+ 1 398.3417 0.69
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
105.0699 2020.6 1
119.0856 9420.4 8
121.1013 4733 4
124.1122 6701.2 5
126.1278 61213.4 53
128.0623 2491.8 2
129.0702 5621.7 4
131.0856 15556.8 13
133.1013 21568.3 18
135.1169 15047 13
143.0855 5751.7 5
145.1013 47344.5 41
147.117 65546.9 57
149.1327 10248.1 9
151.1119 7030.4 6
157.1015 4595 4
159.117 62906.6 55
161.1327 201711 177
163.1119 20965.9 18
171.1171 11131.4 9
173.1327 70907.6 62
175.1482 7269.8 6
177.1277 2325.8 2
185.1327 28722.7 25
187.1483 17552 15
189.1638 4523.3 3
191.1432 3098.6 2
199.1482 44912.8 39
201.1644 3197.8 2
213.1639 29975.1 26
215.1795 14962.2 13
227.1796 24007.2 21
253.196 2057 1
255.2109 604588.1 531
273.2214 412767.8 363
398.342 1135948.8 999
//
