ACCESSION: MSBNK-Eawag-EQ361909
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3619

CH$NAME: Ecgonine-methyl-ester (EME)
CH$NAME: Ecgonine methyl ester
CH$NAME: Methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₇NO₃
CH$EXACT_MASS: 199.12084
CH$SMILES: CN1C2CCC1C(C(C2)O)C(=O)OC
CH$IUPAC: InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3
CH$LINK: CAS 6628-20-2
CH$LINK: PUBCHEM CID:251884
CH$LINK: INCHIKEY QIQNNBXHAYSQRY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 220696

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 200.1275
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1281
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 1.9.6

PK$SPLASH: splash10-0159-9000000000-b492ad6f8c5e9fdb8432
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.23
  51.0229 C4H3+ 1 51.0229 -0.32
  52.0307 C4H4+ 1 52.0308 -0.61
  53.0022 C3HO+ 1 53.0022 -0.21
  53.0386 C4H5+ 1 53.0386 -0.31
  53.9974 C2NO+ 1 53.9974 -0.37
  54.0099 C3H2O+ 1 54.01 -1.59
  54.0338 C3H4N+ 1 54.0338 -0.66
  54.0464 C4H6+ 1 54.0464 -0.03
  55.0178 C3H3O+ 1 55.0178 -0.38
  55.0416 C3H5N+ 1 55.0417 -0.19
  55.0542 C4H7+ 1 55.0542 -0.48
  56.0494 C3H6N+ 1 56.0495 -0.64
  57.0573 C3H7N+ 1 57.0573 -0.89
  58.0287 C2H4NO+ 1 58.0287 -0.86
  58.065 C3H8N+ 1 58.0651 -1.82
  63.0229 C5H3+ 1 63.0229 -0.9
  64.0307 C5H4+ 1 64.0308 -1.12
  65.0385 C5H5+ 1 65.0386 -0.87
  66.0463 C5H6+ 1 66.0464 -1.08
  67.0416 C4H5N+ 1 67.0417 -0.75
  67.0542 C5H7+ 1 67.0542 -0.84
  68.0494 C4H6N+ 1 68.0495 -0.96
  69.0334 C4H5O+ 1 69.0335 -1.47
  70.0651 C4H8N+ 1 70.0651 -0.94
  71.0127 C3H3O2+ 1 71.0128 -0.93
  71.0491 C4H7O+ 1 71.0491 -1
  77.0384 C6H5+ 1 77.0386 -1.64
  78.0338 C5H4N+ 1 78.0338 -0.71
  78.0464 C6H6+ 1 78.0464 -0.66
  79.0416 C5H5N+ 1 79.0417 -1.15
  79.0542 C6H7+ 1 79.0542 -0.97
  80.0494 C5H6N+ 1 80.0495 -1.32
  81.0335 C5H5O+ 1 81.0335 -0.26
  81.0572 C5H7N+ 1 81.0573 -0.99
  81.0697 C6H9+ 1 81.0699 -1.56
  82.065 C5H8N+ 1 82.0651 -0.92
  83.0729 C5H9N+ 1 83.073 -0.97
  84.0807 C5H10N+ 1 84.0808 -0.9
  89.0385 C7H5+ 1 89.0386 -0.75
  90.0464 C7H6+ 1 90.0464 -0.24
  91.0542 C7H7+ 1 91.0542 -0.62
  92.0494 C6H6N+ 1 92.0495 -1.15
  93.0572 C6H7N+ 1 93.0573 -0.54
  94.0651 C6H8N+ 1 94.0651 -0.49
  95.049 C6H7O+ 1 95.0491 -0.96
  96.0443 C5H6NO+ 1 96.0444 -0.84
  96.0806 C6H10N+ 1 96.0808 -1.41
  105.0447 C6H5N2+ 1 105.0447 -0.71
  106.0651 C7H8N+ 1 106.0651 -0.43
  107.0491 C7H7O+ 1 107.0491 -0.2
  107.0729 C7H9N+ 1 107.073 -0.66
  108.0808 C7H10N+ 1 108.0808 0.59
  110.0599 C6H8NO+ 1 110.06 -1.27
  117.0572 C8H7N+ 1 117.0573 -0.77
  120.0808 C8H10N+ 1 120.0808 -0.05
  134.06 C8H8NO+ 1 134.06 -0.3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  50.0151 565560.3 36
  51.0229 1546021.6 99
  52.0307 70301.1 4
  53.0022 1123508.9 72
  53.0386 2214516.8 142
  53.9974 317616.3 20
  54.0099 64895.3 4
  54.0338 533734.2 34
  54.0464 229638.4 14
  55.0178 151039 9
  55.0416 300528.5 19
  55.0542 1384173.5 89
  56.0494 2521585 162
  57.0573 856302.4 55
  58.0287 64628.4 4
  58.065 31630.5 2
  63.0229 341497.4 22
  64.0307 38132.1 2
  65.0385 10243357 659
  66.0463 773190 49
  67.0416 14461351 931
  67.0542 1340942.5 86
  68.0494 9920252 639
  69.0334 499648.9 32
  70.0651 479637.4 30
  71.0127 931234 59
  71.0491 48929.4 3
  77.0384 1137733.5 73
  78.0338 490332.8 31
  78.0464 110800.2 7
  79.0416 1235360 79
  79.0542 1027212.4 66
  80.0494 4136961.5 266
  81.0335 265758.4 17
  81.0572 954434.8 61
  81.0697 140838.9 9
  82.065 15506243 999
  83.0729 321454.4 20
  84.0807 361446.7 23
  89.0385 760056.8 48
  90.0464 396286.6 25
  91.0542 2282556.2 147
  92.0494 255686.8 16
  93.0572 973714.6 62
  94.0651 9705004 625
  95.049 1652513.6 106
  96.0443 1008137.8 64
  96.0806 134024.4 8
  105.0447 940425.8 60
  106.0651 652591.3 42
  107.0491 73513.2 4
  107.0729 65527 4
  108.0808 38214.2 2
  110.0599 49831.1 3
  117.0572 71166.5 4
  120.0808 54038.8 3
  134.06 37405.1 2
//