ACCESSION: MSBNK-LCSB-LU114904
RECORD_TITLE: Scopolamine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1149
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5252
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5251
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Scopolamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.1471
CH$SMILES: CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1
CH$LINK: CAS 51-34-3
CH$LINK: CHEBI 16794
CH$LINK: INCHIKEY STECJAGHUSJQJN-FWXGHANASA-N
CH$LINK: CHEMSPIDER 10194106

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.993 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17868269.28125
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 2.99.2

PK$SPLASH: splash10-0f79-4900000000-8fb3304d7d0950d8860a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.23
  53.0022 C3HO+ 1 53.0022 0.98
  53.0386 C4H5+ 1 53.0386 -0.19
  55.0178 C3H3O+ 1 55.0178 -0.5
  55.0542 C4H7+ 1 55.0542 -0.72
  56.0494 C3H6N+ 1 56.0495 -0.58
  57.0335 C3H5O+ 1 57.0335 -0.26
  57.0573 C3H7N+ 1 57.0573 -0.02
  58.0287 C2H4NO+ 1 58.0287 -0.51
  58.065 C3H8N+ 1 58.0651 -1.31
  59.0365 C2H5NO+ 1 59.0366 -0.61
  60.0443 C2H6NO+ 1 60.0444 -1.27
  65.0385 C5H5+ 1 65.0386 -1.26
  67.0416 C4H5N+ 1 67.0417 -0.06
  67.0542 C5H7+ 1 67.0542 -0.89
  68.0494 C4H6N+ 1 68.0495 -1.23
  69.0334 C4H5O+ 1 69.0335 -0.96
  69.0699 C5H9+ 1 69.0699 0.35
  70.065 C4H8N+ 1 70.0651 -1.18
  71.0491 C4H7O+ 1 71.0491 -0.58
  72.0443 C3H6NO+ 1 72.0444 -1.1
  73.0283 C3H5O2+ 1 73.0284 -1.29
  73.0523 C3H7NO+ 1 73.0522 0.72
  74.06 C3H8NO+ 1 74.06 -0.82
  74.0963 C4H12N+ 1 74.0964 -1.03
  77.0382 C6H5+ 1 77.0386 -4.55
  79.0542 C6H7+ 1 79.0542 -0.73
  80.0493 C5H6N+ 1 80.0495 -1.67
  81.0335 C5H5O+ 1 81.0335 -0.49
  81.0573 C5H7N+ 1 81.0573 0.01
  81.0698 C6H9+ 1 81.0699 -0.78
  82.0651 C5H8N+ 1 82.0651 -0.68
  83.0491 C5H7O+ 1 83.0491 -0.83
  84.0443 C4H6NO+ 1 84.0444 -0.72
  84.0807 C5H10N+ 1 84.0808 -0.64
  86.0599 C4H8NO+ 1 86.06 -1.26
  91.0542 C7H7+ 1 91.0542 -0.66
  93.0573 C6H7N+ 1 93.0573 -0.25
  93.0699 C7H9+ 1 93.0699 -0.2
  94.0651 C6H8N+ 1 94.0651 -0.39
  95.0491 C6H7O+ 1 95.0491 -0.54
  95.0729 C6H9N+ 1 95.073 -0.51
  96.0443 C5H6NO+ 1 96.0444 -0.71
  96.0807 C6H10N+ 1 96.0808 -0.64
  97.0522 C5H7NO+ 1 97.0522 -0.27
  97.0647 C6H9O+ 1 97.0648 -0.62
  98.06 C5H8NO+ 1 98.06 -0.55
  102.0464 C8H6+ 1 102.0464 -0.38
  103.0542 C8H7+ 1 103.0542 -0.71
  105.0569 C7H7N+ 1 105.0573 -3.71
  107.049 C7H7O+ 1 107.0491 -0.94
  107.0727 C7H9N+ 1 107.073 -2.14
  108.0807 C7H10N+ 1 108.0808 -0.81
  109.0648 C7H9O+ 1 109.0648 -0.01
  109.0886 C7H11N+ 1 109.0886 -0.2
  110.06 C6H8NO+ 1 110.06 -0.29
  110.0964 C7H12N+ 1 110.0964 -0.64
  112.0751 C6H10NO+ 1 112.0757 -5.11
  113.0595 C6H9O2+ 1 113.0597 -1.46
  114.0551 C5H8NO2+ 1 114.055 0.89
  115.0627 C5H9NO2+ 1 115.0628 -0.81
  120.0807 C8H10N+ 1 120.0808 -0.32
  121.0647 C8H9O+ 1 121.0648 -0.68
  122.06 C7H8NO+ 1 122.06 0.06
  123.0679 C7H9NO+ 1 123.0679 -0.09
  128.1068 C7H14NO+ 1 128.107 -1.35
  136.0756 C8H10NO+ 1 136.0757 -1.01
  138.0913 C8H12NO+ 1 138.0913 -0.63
  139.099 C8H13NO+ 1 139.0992 -1.04
  153.0913 C9H13O2+ 1 153.091 1.87
  154.0861 C8H12NO2+ 1 154.0863 -1.07
  156.1018 C8H14NO2+ 1 156.1019 -0.53
  228.1387 C15H18NO+ 2 228.1383 1.69
  304.1543 C17H22NO4+ 1 304.1543 -0.13
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  51.0229 6086.2 1
  53.0022 4607.5 1
  53.0386 44630.3 10
  55.0178 12996 3
  55.0542 29486.3 7
  56.0494 36810.7 8
  57.0335 30718 7
  57.0573 8009.5 1
  58.0287 29161.4 6
  58.065 10557 2
  59.0365 12715.5 3
  60.0443 15408.6 3
  65.0385 12689.7 3
  67.0416 21124.4 5
  67.0542 134165.6 31
  68.0494 81118.9 19
  69.0334 11538.2 2
  69.0699 8850.2 2
  70.065 370702.2 88
  71.0491 7618.6 1
  72.0443 81153.6 19
  73.0283 23728.8 5
  73.0523 7634 1
  74.06 74174.9 17
  74.0963 4403.5 1
  77.0382 21066.9 5
  79.0542 992528.9 236
  80.0493 28852.4 6
  81.0335 277311.2 66
  81.0573 32564 7
  81.0698 186650.2 44
  82.0651 457664.3 109
  83.0491 239519.9 57
  84.0443 19763.5 4
  84.0807 249945 59
  86.0599 20278.2 4
  91.0542 218222.4 52
  93.0573 13081.4 3
  93.0699 230871 55
  94.0651 287541.3 68
  95.0491 132326.6 31
  95.0729 124656.5 29
  96.0443 207459.2 49
  96.0807 239181.4 57
  97.0522 482183.6 114
  97.0647 55883.1 13
  98.06 964812.2 229
  102.0464 16758.4 3
  103.0542 3475050 828
  105.0569 5115.9 1
  107.049 89601.7 21
  107.0727 5162 1
  108.0807 137072.6 32
  109.0648 11192.2 2
  109.0886 43837.3 10
  110.06 336314.2 80
  110.0964 1295115.8 308
  112.0751 4209.3 1
  113.0595 4623.7 1
  114.0551 16235.4 3
  115.0627 24099 5
  120.0807 178534.3 42
  121.0647 1568891.2 373
  122.06 4313.8 1
  123.0679 37321.9 8
  128.1068 4324.8 1
  136.0756 10258.4 2
  138.0913 4191519.8 999
  139.099 10461.1 2
  153.0913 4416.5 1
  154.0861 19651.4 4
  156.1018 809536.7 192
  228.1387 4705.1 1
  304.1543 24931.8 5
//