ACCESSION: MSBNK-NaToxAq-NA001747
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 85%; 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 85 % (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-0589000000-116c1231cf8536cc9a9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0853 C9H11+ 1 119.0855 -1.68
121.1013 C9H13+ 1 121.1012 0.82
124.112 C8H14N+ 1 124.1121 -0.59
126.1278 C8H16N+ 1 126.1277 0.68
129.07 C10H9+ 1 129.0699 1.03
131.0856 C10H11+ 1 131.0855 0.67
133.1014 C10H13+ 1 133.1012 1.7
135.1168 C10H15+ 1 135.1168 0
143.0854 C11H11+ 1 143.0855 -1.23
145.1012 C11H13+ 1 145.1012 0.49
147.117 C11H15+ 1 147.1168 0.84
149.1327 C11H17+ 1 149.1325 1.46
151.1115 C10H15O+ 1 151.1117 -1.54
157.1013 C12H13+ 1 157.1012 1.05
159.117 C12H15+ 1 159.1168 1.23
161.1326 C12H17+ 1 161.1325 0.92
163.1119 C11H15O+ 1 163.1117 1.23
171.117 C13H15+ 1 171.1168 1.23
173.1327 C13H17+ 1 173.1325 1.13
175.1481 C13H19+ 1 175.1481 -0.11
177.1275 C12H17O+ 1 177.1274 0.7
185.1327 C14H17+ 1 185.1325 0.98
187.1482 C14H19+ 1 187.1481 0.3
189.1643 C14H21+ 1 189.1638 2.95
199.1481 C15H19+ 1 199.1481 -0.11
213.1638 C16H21+ 1 213.1638 0.14
215.1798 C16H23+ 1 215.1794 1.61
227.1796 C17H23+ 1 227.1794 0.66
255.2109 C19H27+ 1 255.2107 0.59
273.2213 C19H29O+ 1 273.2213 0.17
398.342 C27H44NO+ 1 398.3417 0.61
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
119.0853 1916.5 3
121.1013 1197.9 2
124.112 2524.9 4
126.1278 21577.6 41
129.07 1828.9 3
131.0856 5713.9 11
133.1014 6688.3 12
135.1168 5553.8 10
143.0854 2262.3 4
145.1012 19660.7 37
147.117 25039.7 48
149.1327 4038.5 7
151.1115 1809.5 3
157.1013 1527.7 2
159.117 33626 64
161.1326 88905.8 171
163.1119 8373.3 16
171.117 4620 8
173.1327 26331.4 50
175.1481 4117.8 7
177.1275 1592.3 3
185.1327 10171.5 19
187.1482 6541.9 12
189.1643 1400.5 2
199.1481 16828.5 32
213.1638 12360.9 23
215.1798 4740.6 9
227.1796 10113.2 19
255.2109 262751.9 506
273.2213 180181.7 347
398.342 518329.6 999
//
