ACCESSION: MSBNK-NaToxAq-NA001112
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.999 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0492
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: splash10-03xr-1920100000-5c73f54e5b43ec891124
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.87
69.07 C5H9+ 1 69.0699 1.21
70.065 C4H8N+ 1 70.0651 -1.14
79.0542 C6H7+ 1 79.0542 -0.76
81.0699 C6H9+ 1 81.0699 -0.01
91.0542 C7H7+ 1 91.0542 -0.42
93.0698 C7H9+ 1 93.0699 -0.97
95.0855 C7H11+ 1 95.0855 -0.65
96.0809 C6H10N+ 1 96.0808 1.19
105.0697 C8H9+ 1 105.0699 -1.48
107.0854 C8H11+ 1 107.0855 -0.95
109.1012 C8H13+ 1 109.1012 -0.23
114.0912 C6H12NO+ 1 114.0913 -0.94
119.0853 C9H11+ 1 119.0855 -1.61
121.1011 C9H13+ 1 121.1012 -0.78
123.1171 C9H15+ 1 123.1168 2.51
124.112 C8H14N+ 1 124.1121 -0.75
126.1276 C8H16N+ 1 126.1277 -1.04
131.0855 C10H11+ 1 131.0855 -0.34
133.101 C10H13+ 1 133.1012 -1.11
135.1167 C10H15+ 1 135.1168 -1.3
145.1011 C11H13+ 1 145.1012 -0.81
147.1167 C11H15+ 1 147.1168 -0.69
149.1323 C11H17+ 1 149.1325 -1.3
151.1121 C10H15O+ 1 151.1117 2.09
159.1167 C12H15+ 1 159.1168 -0.69
161.1324 C12H17+ 1 161.1325 -0.65
163.1116 C11H15O+ 1 163.1117 -0.93
173.1323 C13H17+ 1 173.1325 -1.04
175.1477 C13H19+ 1 175.1481 -2.65
185.1327 C14H17+ 1 185.1325 1.19
187.1481 C14H19+ 1 187.1481 -0.2
199.1476 C15H19+ 1 199.1481 -2.77
213.1637 C16H21+ 1 213.1638 -0.14
215.179 C16H23+ 1 215.1794 -1.78
227.1801 C17H23+ 1 227.1794 3.01
255.2106 C19H27+ 1 255.2107 -0.48
273.221 C19H29O+ 1 273.2213 -0.99
398.3418 C27H44NO+ 1 398.3417 0.05
416.3519 C27H46NO2+ 1 416.3523 -0.89
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
67.0541 3365.7 14
69.07 2547.7 11
70.065 14945.5 65
79.0542 8973.5 39
81.0699 9018.9 39
91.0542 7018.1 30
93.0698 7335.2 32
95.0855 12434.8 54
96.0809 4206.1 18
105.0697 11366.6 49
107.0854 17377.5 76
109.1012 7838.6 34
114.0912 20161.9 88
119.0853 7283 32
121.1011 10517.3 46
123.1171 2070.9 9
124.112 27538.3 121
126.1276 101575.9 446
131.0855 5537.1 24
133.101 15390.2 67
135.1167 16006.6 70
145.1011 17518.2 77
147.1167 47182.3 207
149.1323 8450.2 37
151.1121 2245.8 9
159.1167 26434.3 116
161.1324 227117.8 999
163.1116 10125.8 44
173.1323 14591.5 64
175.1477 3512 15
185.1327 4390.3 19
187.1481 3818.8 16
199.1476 5731.8 25
213.1637 4808 21
215.179 3592.5 15
227.1801 2204.9 9
255.2106 84308.5 370
273.221 52912.6 232
398.3418 20369 89
416.3519 115784.1 509
//
