ACCESSION: MSBNK-NaToxAq-NA002130
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 217.0493
MS$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$SPLASH: splash10-0aou-7900000000-7303d0f985a0c118e6ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.21
  67.0543 C5H7+ 1 67.0542 0.35
  69.07 C5H9+ 1 69.0699 1.4
  70.0652 C4H8N+ 1 70.0651 0.52
  77.0386 C6H5+ 1 77.0386 0.83
  79.0543 C6H7+ 1 79.0542 0.98
  80.0496 C5H6N+ 1 80.0495 1.03
  81.0699 C6H9+ 1 81.0699 0.84
  82.0652 C5H8N+ 1 82.0651 0.91
  91.0543 C7H7+ 1 91.0542 0.68
  93.0699 C7H9+ 1 93.0699 0.77
  94.0652 C6H8N+ 1 94.0651 0.96
  95.0493 C6H7O+ 1 95.0491 1.24
  95.073 C6H9N+ 1 95.073 0.46
  95.0856 C7H11+ 1 95.0855 0.83
  96.0808 C6H10N+ 1 96.0808 0.69
  103.0542 C8H7+ 1 103.0542 -0.17
  105.0699 C8H9+ 1 105.0699 0.66
  106.0648 C7H8N+ 1 106.0651 -2.62
  107.0856 C8H11+ 1 107.0855 0.67
  108.0809 C7H10N+ 1 108.0808 1.27
  109.0888 C7H11N+ 1 109.0886 1.47
  109.1013 C8H13+ 1 109.1012 1.45
  110.0965 C7H12N+ 1 110.0964 0.91
  115.0541 C9H7+ 1 115.0542 -1.41
  116.062 C9H8+ 1 116.0621 -0.22
  117.07 C9H9+ 1 117.0699 0.88
  119.0856 C9H11+ 1 119.0855 0.85
  120.0807 C8H10N+ 1 120.0808 -0.21
  121.1012 C9H13+ 1 121.1012 -0.18
  122.0965 C8H12N+ 1 122.0964 0.52
  124.1123 C8H14N+ 1 124.1121 1.41
  126.1279 C8H16N+ 1 126.1277 1.6
  128.0619 C10H8+ 1 128.0621 -0.81
  129.0701 C10H9+ 1 129.0699 1.43
  130.0778 C10H10+ 1 130.0777 0.7
  131.0856 C10H11+ 1 131.0855 0.45
  133.1013 C10H13+ 1 133.1012 0.65
  134.0967 C9H12N+ 1 134.0964 1.69
  135.1168 C10H15+ 1 135.1168 -0.16
  136.1124 C9H14N+ 1 136.1121 2.1
  142.0771 C11H10+ 1 142.0777 -4.22
  143.0856 C11H11+ 1 143.0855 0.39
  144.0933 C11H12+ 1 144.0934 -0.15
  145.1013 C11H13+ 1 145.1012 0.9
  147.1169 C11H15+ 1 147.1168 0.47
  148.1123 C10H14N+ 1 148.1121 1.31
  150.1279 C10H16N+ 1 150.1277 1.19
  157.1013 C12H13+ 1 157.1012 0.9
  159.117 C12H15+ 1 159.1168 1.38
  161.1327 C12H17+ 1 161.1325 1.09
  162.1275 C11H16N+ 1 162.1277 -1.15
  164.1437 C11H18N+ 1 164.1434 1.84
  171.1172 C13H15+ 1 171.1168 2.13
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  65.0387 1172.2 8
  67.0543 27117.4 185
  69.07 5573.4 38
  70.0652 8218.9 56
  77.0386 17331.7 118
  79.0543 59861.3 409
  80.0496 3050 20
  81.0699 45702 312
  82.0652 7413.4 50
  91.0543 95277 651
  93.0699 66068.2 452
  94.0652 8611.4 58
  95.0493 3637 24
  95.073 3663.8 25
  95.0856 35368.7 242
  96.0808 6513.9 44
  103.0542 3260.7 22
  105.0699 145995.8 999
  106.0648 1313.6 8
  107.0856 28063.1 192
  108.0809 9579.6 65
  109.0888 2461 16
  109.1013 6682.2 45
  110.0965 7015.1 48
  115.0541 1995.1 13
  116.062 1733.9 11
  117.07 18917.4 129
  119.0856 69811.5 477
  120.0807 1561.7 10
  121.1012 4704.7 32
  122.0965 5252.5 35
  124.1123 11042.3 75
  126.1279 7235.2 49
  128.0619 1622 11
  129.0701 6542.6 44
  130.0778 4660.8 31
  131.0856 19058.9 130
  133.1013 17463.1 119
  134.0967 2311 15
  135.1168 2476.5 16
  136.1124 3328.6 22
  142.0771 1978.2 13
  143.0856 6037 41
  144.0933 5116.6 35
  145.1013 10155.9 69
  147.1169 12197.7 83
  148.1123 6263.2 42
  150.1279 12784.2 87
  157.1013 3506.2 23
  159.117 7114.1 48
  161.1327 26712.9 182
  162.1275 4097.2 28
  164.1437 4322.8 29
  171.1172 1420.5 9
//