ACCESSION: MSBNK-Eawag-EQ358307
RECORD_TITLE: Eseroline; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3583
CH$NAME: Eseroline
CH$NAME: 1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol
CH$NAME: 3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H18N2O
CH$EXACT_MASS: 218.14191
CH$SMILES: CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C
CH$IUPAC: InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3
CH$LINK: CAS
469-22-7
CH$LINK: PUBCHEM
CID:1250
CH$LINK: INCHIKEY
HKGWQUVGHPDEBZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1212
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9844
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1492
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$SPLASH: splash10-0002-5900000000-a0f3af53c44f8794ccf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.023 C4H3+ 1 51.0229 0.46
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.63
55.0179 C3H3O+ 1 55.0178 0.34
55.0543 C4H7+ 1 55.0542 0.42
56.0495 C3H6N+ 1 56.0495 0.08
58.0651 C3H8N+ 1 58.0651 -0.61
59.0492 C3H7O+ 1 59.0491 0.32
60.0443 C2H6NO+ 1 60.0444 -1
65.0386 C5H5+ 1 65.0386 0.67
67.0542 C5H7+ 1 67.0542 -0.1
68.0131 C3H2NO+ 1 68.0131 0.29
69.0334 C4H5O+ 1 69.0335 -1.47
69.0699 C5H9+ 1 69.0699 0.05
77.0385 C6H5+ 1 77.0386 -0.47
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 0.04
80.0494 C5H6N+ 1 80.0495 -0.94
81.0335 C5H5O+ 1 81.0335 0.11
81.0573 C5H7N+ 1 81.0573 0.24
81.0699 C6H9+ 1 81.0699 -0.21
83.0493 C5H7O+ 1 83.0491 1.67
89.0387 C7H5+ 1 89.0386 1.5
90.0466 C7H6+ 1 90.0464 1.76
91.0543 C7H7+ 1 91.0542 0.7
92.0495 C6H6N+ 1 92.0495 0.59
93.07 C7H9+ 1 93.0699 0.79
94.0652 C6H8N+ 1 94.0651 1.11
95.0492 C6H7O+ 1 95.0491 0.62
97.0077 C8H+ 1 97.0073 4.26
102.0463 C8H6+ 1 102.0464 -0.9
103.0543 C8H7+ 1 103.0542 0.42
104.0494 C7H6N+ 1 104.0495 -0.73
105.0448 C6H5N2+ 1 105.0447 0.72
105.0699 C8H9+ 1 105.0699 0.32
106.0652 C7H8N+ 1 106.0651 0.51
107.0491 C7H7O+ 1 107.0491 -0.11
107.0727 C7H9N+ 1 107.073 -2.15
107.0855 C8H11+ 1 107.0855 -0.16
111.0234 C9H3+ 1 111.0229 4.35
115.0543 C9H7+ 1 115.0542 0.38
116.0495 C8H6N+ 1 116.0495 0.21
116.0619 C9H8+ 1 116.0621 -0.88
117.0574 C8H7N+ 1 117.0573 1.19
117.0699 C9H9+ 1 117.0699 -0.14
118.0652 C8H8N+ 1 118.0651 0.21
119.0491 C8H7O+ 1 119.0491 -0.51
119.073 C8H9N+ 1 119.073 0.25
119.0857 C9H11+ 1 119.0855 1.37
121.0648 C8H9O+ 1 121.0648 -0.09
121.1012 C9H13+ 1 121.1012 -0.22
127.0543 C10H7+ 1 127.0542 0.34
128.0494 C9H6N+ 1 128.0495 -0.36
128.062 C10H8+ 1 128.0621 -0.72
129.07 C10H9+ 1 129.0699 0.88
130.0652 C9H8N+ 1 130.0651 0.57
130.0778 C10H10+ 1 130.0777 0.76
131.0493 C9H7O+ 1 131.0491 1.36
131.0729 C9H9N+ 1 131.073 -0.54
131.0855 C10H11+ 1 131.0855 -0.36
132.0443 C8H6NO+ 1 132.0444 -0.68
132.0809 C9H10N+ 1 132.0808 0.71
133.0523 C8H7NO+ 1 133.0522 0.56
134.06 C8H8NO+ 1 134.06 -0.08
141.07 C11H9+ 1 141.0699 0.8
142.0779 C11H10+ 1 142.0777 1.25
143.0726 C10H9N+ 1 143.073 -2.73
143.0857 C11H11+ 1 143.0855 0.93
144.0445 C9H6NO+ 1 144.0444 0.76
144.0806 C10H10N+ 1 144.0808 -1.01
145.052 C9H7NO+ 1 145.0522 -1.62
145.0647 C10H9O+ 1 145.0648 -0.42
145.1013 C11H13+ 1 145.1012 0.99
146.0601 C9H8NO+ 1 146.06 0.48
147.0679 C9H9NO+ 1 147.0679 0.3
153.07 C12H9+ 1 153.0699 1.07
154.0654 C11H8N+ 1 154.0651 1.98
155.0605 C10H7N2+ 1 155.0604 0.94
155.0856 C12H11+ 1 155.0855 0.73
158.06 C10H8NO+ 1 158.06 -0.13
158.0727 C11H10O+ 1 158.0726 0.47
160.0757 C10H10NO+ 1 160.0757 0.25
161.0836 C10H11NO+ 1 161.0835 0.71
172.0756 C11H10NO+ 1 172.0757 -0.53
173.0838 C11H11NO+ 1 173.0835 1.64
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0151 637.2 14
51.023 3382.4 74
53.0022 2371 52
53.0386 5733.1 126
55.0179 2312.2 51
55.0543 9288.7 205
56.0495 710.7 15
58.0651 601.7 13
59.0492 726.4 16
60.0443 346.3 7
65.0386 7444.3 164
67.0542 4250.6 93
68.0131 481.1 10
69.0334 626.2 13
69.0699 549.1 12
77.0385 4390.7 96
78.0464 2492.1 55
79.0542 16237.9 358
80.0494 591.3 13
81.0335 425.4 9
81.0573 368.1 8
81.0699 1545.7 34
83.0493 428 9
89.0387 1077.9 23
90.0466 566 12
91.0543 29282.1 646
92.0495 425.4 9
93.07 3887.6 85
94.0652 315.8 6
95.0492 15162.8 334
97.0077 2836.7 62
102.0463 528.2 11
103.0543 8526.3 188
104.0494 1468.6 32
105.0448 10004.8 220
105.0699 10956.2 241
106.0652 6142.4 135
107.0491 1778.1 39
107.0727 449 9
107.0855 481.6 10
111.0234 371.6 8
115.0543 10148.8 224
116.0495 391.3 8
116.0619 1491.8 32
117.0574 3547.7 78
117.0699 4970.3 109
118.0652 9498.5 209
119.0491 333.4 7
119.073 2180.5 48
119.0857 2566.3 56
121.0648 1845.5 40
121.1012 310.8 6
127.0543 475.1 10
128.0494 513.9 11
128.062 5164.6 114
129.07 3713.1 82
130.0652 2598.5 57
130.0778 1807.9 39
131.0493 2225.9 49
131.0729 520.8 11
131.0855 1910.7 42
132.0443 1209.9 26
132.0809 3017.4 66
133.0523 1927.4 42
134.06 8519 188
141.07 753.9 16
142.0779 368.9 8
143.0726 329.7 7
143.0857 515.1 11
144.0445 495.6 10
144.0806 2831.5 62
145.052 465.6 10
145.0647 1280.9 28
145.1013 638.8 14
146.0601 45232.7 999
147.0679 16572.1 366
153.07 622.6 13
154.0654 426 9
155.0605 1854.2 40
155.0856 494.1 10
158.06 612.8 13
158.0727 402.5 8
160.0757 20002.8 441
161.0836 2100.5 46
172.0756 4926.2 108
173.0838 465.3 10
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