ACCESSION: MSBNK-NaToxAq-NA001635
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.008 min
AC$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: splash10-08fr-2900000000-9d643f04e44dfea6c7d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.26
67.0542 C5H7+ 1 67.0542 -0.28
68.0496 C4H6N+ 1 68.0495 1.55
69.0698 C5H9+ 1 69.0699 -1.06
70.0651 C4H8N+ 1 70.0651 -0.03
77.0387 C6H5+ 1 77.0386 1.13
79.0543 C6H7+ 1 79.0542 0.54
81.0699 C6H9+ 1 81.0699 0.33
82.0652 C5H8N+ 1 82.0651 0.4
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.22
94.065 C6H8N+ 1 94.0651 -1.41
95.0856 C7H11+ 1 95.0855 0.31
96.0807 C6H10N+ 1 96.0808 -0.33
98.0964 C6H12N+ 1 98.0964 -0.1
105.0699 C8H9+ 1 105.0699 -0.1
107.0855 C8H11+ 1 107.0855 -0.02
108.0808 C7H10N+ 1 108.0808 0.44
109.1012 C8H13+ 1 109.1012 0.13
110.096 C7H12N+ 1 110.0964 -3.93
117.0698 C9H9+ 1 117.0699 -0.25
119.0855 C9H11+ 1 119.0855 0.01
121.1012 C9H13+ 1 121.1012 0.33
122.0962 C8H12N+ 1 122.0964 -1.97
123.117 C9H15+ 1 123.1168 1.55
124.1121 C8H14N+ 1 124.1121 0.2
125.1201 C8H15N+ 1 125.1199 1.96
126.1277 C8H16N+ 1 126.1277 0.06
129.07 C10H9+ 1 129.0699 0.71
131.0855 C10H11+ 1 131.0855 0.11
133.1012 C10H13+ 1 133.1012 0.23
135.1168 C10H15+ 1 135.1168 -0.56
136.112 C9H14N+ 1 136.1121 -0.2
138.1281 C9H16N+ 1 138.1277 2.44
143.0856 C11H11+ 1 143.0855 0.46
144.0935 C11H12+ 1 144.0934 1.2
145.1012 C11H13+ 1 145.1012 0.15
147.1168 C11H15+ 1 147.1168 0.06
148.1121 C10H14N+ 1 148.1121 0.29
149.1326 C11H17+ 1 149.1325 1.08
150.1277 C10H16N+ 1 150.1277 -0.04
157.1012 C12H13+ 1 157.1012 0.24
159.1169 C12H15+ 1 159.1168 0.53
161.1325 C12H17+ 1 161.1325 0.43
162.128 C11H16N+ 1 162.1277 1.39
163.1119 C11H15O+ 1 163.1117 0.76
164.1435 C11H18N+ 1 164.1434 0.72
171.1171 C13H15+ 1 171.1168 1.46
173.1325 C13H17+ 1 173.1325 0.39
185.1324 C14H17+ 1 185.1325 -0.33
187.1484 C14H19+ 1 187.1481 1.21
199.1483 C15H19+ 1 199.1481 0.81
213.1642 C16H21+ 1 213.1638 2.08
255.2108 C19H27+ 1 255.2107 0.37
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
55.0542 3810 8
67.0542 31306 65
68.0496 3364.2 7
69.0698 7105.8 14
70.0651 25367.8 53
77.0387 6247.8 13
79.0543 72514.2 152
81.0699 62441.3 131
82.0652 4126.6 8
91.0542 53474.5 112
93.0699 89030.2 187
94.065 3170.2 6
95.0856 76675.8 161
96.0807 9268.1 19
98.0964 8010.8 16
105.0699 165746.1 348
107.0855 102368.4 215
108.0808 4520 9
109.1012 37877.5 79
110.096 2586.5 5
117.0698 13790.3 29
119.0855 92996.2 195
121.1012 29687.3 62
122.0962 5276.9 11
123.117 5478.3 11
124.1121 59646.7 125
125.1201 4924 10
126.1277 66262.1 139
129.07 3059.4 6
131.0855 28453.3 59
133.1012 62974 132
135.1168 26701.9 56
136.112 2346.6 4
138.1281 2964.7 6
143.0856 9228.1 19
144.0935 3175.6 6
145.1012 52217.6 109
147.1168 119240.1 250
148.1121 5046.2 10
149.1326 21628.7 45
150.1277 18791.3 39
157.1012 6901.1 14
159.1169 74365.1 156
161.1325 474703.2 999
162.128 3872.7 8
163.1119 2251.8 4
164.1435 22274.1 46
171.1171 9553 20
173.1325 22594 47
185.1324 10359.7 21
187.1484 8611.3 18
199.1483 14892.3 31
213.1642 6110.3 12
255.2108 11493 24
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